2-(3-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]-1H-pyrazol-3-yl}phenyl)benzonitrile

• ChemBase编号: 765227
• 分子式: C22H19N5
• 平均质量: 353.41976
• 单一同位素质量: 353.16404563
• SMILES: n1n(Cc2n(ccn2)CC)ccc1c1cc(c2c(C#N)cccc2)ccc1
• Canonical SMILES: N#Cc1ccccc1c1cccc(c1)c1ccn(n1)Cc1nccn1CC
• InChI: InChI=1S/C22H19N5/c1-2-26-13-11-24-22(26)16-27-12-10-21(25-27)18-8-5-7-17(14-18)20-9-4-3-6-19(20)15-23/h3-14H,2,16H2,1H3
• InChIKey: OJTREFNKOLPIPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]-1H-pyrazol-3-yl}phenyl)benzonitrile
• IUPAC传统名: 2-(3-{1-[(1-ethylimidazol-2-yl)methyl]pyrazol-3-yl}phenyl)benzonitrile
• 别名: 3'-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]-1H-pyrazol-3-yl}-2-biphenylcarbonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.426918
• LogD (pH = 7.4): 4.151496
• Log P: 4.197157
• 摩尔折射率: 117.1231 cm^3
• 极化性: 42.742683 Å^3
• 极化表面积: 59.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.82
• LOG S: -5.3
• 极化表面积: 59.43 Å^2
• 可自由旋转的化学键: 5