(E)-1-benzyl-3-(3,3-diisopropyltriaz-1-en-1-yl)-1H-pyrazole

This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367].
The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]:
InChI descriptor[cheminf_000113]: InChI=1S/C16H23N5/c1-13(2)21(14(3)4)19-17-16-10-11-20(18-16)12-15-8-6-5-7-9-15/h5-11,13-14H,12H2,1-4H3/b19-17+, and canonical SMILES descriptor[cheminf_000007]: CC(N(C(C)C)/N=N/c1ccn(n1)Cc1ccccc1)C, and by the IUPAC name[cheminf_000107]: .

The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]:

The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-23335

The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
Melting point descriptor[CHEMINF_000256]:
Boiling point descriptor[CHEMINF_000257]:
Refractive index descriptor[CHEMINF_000253]:

The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:

CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)

CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)

CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)

CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)

CHMO:0000604 | heteronuclear single quantum coherence (HSQC)

CHMO:0000601 | heteronuclear multiple bond coherence (HMBC)

CHMO:0000599 | correlation spectroscopy (COSY)

CHMO:0000470 | mass spectrometry (MS)

CHMO:0000630 | infrared absorption spectroscopy (IR)

The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID:

Used ontologies:
CHEBI - Chemical Entities of Biological Interest
CHEMINF - chemical information ontology (information entities about chemical entities)
CHMO - Chemical Methods Ontology
OBI - Ontology for Biomedical Investigations

本实体为与某分子[CHEBI_25367]相关联的物理化学实体[CHEBI_24431]。
该分子[CHEBI_25367]可通过以下结构描述符[cheminf_000085]进行表征：
InChI描述符[cheminf_000113]：InChI=1S/C16H23N5/c1-13(2)21(14(3)4)19-17-16-10-11-20(18-16)12-15-8-6-5-7-9-15/h5-11,13-14H,12H2,1-4H3/b19-17+；标准SMILES描述符[cheminf_000007]：CC(N(C(C)C)/N=N/c1ccn(n1)Cc1ccccc1)C；以及IUPAC命名[cheminf_000107]：。
该物理化学实体[CHEBI_24431]包含组分溶剂[CHEBI_46787]，其可通过标准SMILES描述符[cheminf_000007]表征：
该物理化学实体[CHEBI_24431]在研究数据仓储chemotion（www.chemotion-repository.net，https://doi.org/10.25504/FAIRsharing.iagXcR）中注册的样本编号为：CRS-23335。
该物理化学实体[CHEBI_24431]可通过以下物理描述符[CHEMINF_000025]表征：
熔点描述符[CHEMINF_000256]：无数据；
沸点描述符[CHEMINF_000257]：无数据；
折光率描述符[CHEMINF_000253]：无数据。
该物理化学实体[CHEBI_24431]还可通过以下分析测试方法[OBI:0000070][CHMO:0001133]进行表征：
CHMO:0000593 | 氢核磁共振波谱（1H NMR）
CHMO:0000595 | 碳核磁共振波谱（13C NMR）
CHMO:0000596 | 无畸变极化转移增强（DEPT）
CHMO:0000596 | 无畸变极化转移增强（DEPT）
CHMO:0000604 | 异核单量子相干（HSQC）
CHMO:0000601 | 异核多键相干（HMBC）
CHMO:0000599 | 相关光谱（COSY）
CHMO:0000470 | 质谱法（MS）
CHMO:0000630 | 红外吸收光谱法（IR）
该物理化学实体[CHEBI_24431]已被提交至卡尔斯鲁厄理工学院（KIT）的分子档案库，对应的样本编号为：
所用本体包括：
CHEBI：生物感兴趣化学实体（Chemical Entities of Biological Interest）
CHEMINF：化学信息本体（针对化学实体的信息实体）
CHMO：化学方法本体（Chemical Methods Ontology）
OBI：生物调查本体（Ontology for Biomedical Investigations）