3-(1-{imidazo[1,2-a]pyridin-3-ylmethyl}-4-phenyl-1H-imidazol-5-yl)benzonitrile

• ChemBase编号: 747827
• 分子式: C24H17N5
• 平均质量: 375.42528
• 单一同位素质量: 375.14839557
• SMILES: n1(c(c(nc1)c1ccccc1)c1cc(C#N)ccc1)Cc1n2c(nc1)cccc2
• Canonical SMILES: N#Cc1cccc(c1)c1n(cnc1c1ccccc1)Cc1cnc2n1cccc2
• InChI: InChI=1S/C24H17N5/c25-14-18-7-6-10-20(13-18)24-23(19-8-2-1-3-9-19)27-17-28(24)16-21-15-26-22-11-4-5-12-29(21)22/h1-13,15,17H,16H2
• InChIKey: SCWWCJSXLFGKGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{imidazo[1,2-a]pyridin-3-ylmethyl}-4-phenyl-1H-imidazol-5-yl)benzonitrile
• IUPAC传统名: 3-(3-{imidazo[1,2-a]pyridin-3-ylmethyl}-5-phenylimidazol-4-yl)benzonitrile
• 别名: 3-[1-(imidazo[1,2-a]pyridin-3-ylmethyl)-4-phenyl-1H-imidazol-5-yl]benzonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9087563
• LogD (pH = 7.4): 3.8979044
• Log P: 3.9656281
• 摩尔折射率: 113.7775 cm^3
• 极化性: 45.303642 Å^3
• 极化表面积: 58.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.87
• LOG S: -5.5
• 极化表面积: 58.91 Å^2
• 可自由旋转的化学键: 4