3-[2-(4-chlorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]benzonitrile

• ChemBase编号: 823928
• 分子式: C20H15ClN4O
• 平均质量: 362.8123
• 单一同位素质量: 362.0934388
• SMILES: n1c2c([nH]c1c1ccc(cc1)Cl)CCN(C(=O)c1cc(C#N)ccc1)C2
• Canonical SMILES: N#Cc1cccc(c1)C(=O)N1CCc2c(C1)nc([nH]2)c1ccc(cc1)Cl
• InChI: InChI=1S/C20H15ClN4O/c21-16-6-4-14(5-7-16)19-23-17-8-9-25(12-18(17)24-19)20(26)15-3-1-2-13(10-15)11-22/h1-7,10H,8-9,12H2,(H,23,24)
• InChIKey: FDOKOGBPNAUEJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.7367325
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9395232
• LogD (pH = 7.4): 3.1707973
• Log P: 3.1748126
• 摩尔折射率: 110.9005 cm^3
• 极化性: 38.317883 Å^3
• 极化表面积: 72.78 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.82
• 极化表面积: 72.78 Å^2
• 可自由旋转的化学键: 2