2-{[2-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}benzonitrile

• ChemBase编号: 572772
• 分子式: C19H17N5
• 平均质量: 315.37178
• 单一同位素质量: 315.14839557
• SMILES: n1c([nH]c2c1CN(Cc1c(C#N)cccc1)CC2)c1cnccc1
• Canonical SMILES: N#Cc1ccccc1CN1CCc2c(C1)nc([nH]2)c1cccnc1
• InChI: InChI=1S/C19H17N5/c20-10-14-4-1-2-5-16(14)12-24-9-7-17-18(13-24)23-19(22-17)15-6-3-8-21-11-15/h1-6,8,11H,7,9,12-13H2,(H,22,23)
• InChIKey: QKFGYWAHSRIJTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}benzonitrile
• IUPAC传统名: 2-{[2-(pyridin-3-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}benzonitrile
• 别名: 2-[(2-pyridin-3-yl-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)methyl]benzonitrile

理论计算性质

JChem

• Acid pKa: 11.965891
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3252192
• LogD (pH = 7.4): 1.9764926
• Log P: 1.9964998
• 摩尔折射率: 103.6097 cm^3
• 极化性: 36.035572 Å^3
• 极化表面积: 68.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.52
• LOG S: -2.06
• 极化表面积: 68.6 Å^2
• 可自由旋转的化学键: 3