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

• ChemBase编号: 856956
• 分子式: C18H17ClN4
• 平均质量: 324.80738
• 单一同位素质量: 324.11417424
• SMILES: n1c2c([nH]c1c1ccc(cc1)Cl)CCN(C2)Cc1cnccc1
• Canonical SMILES: Clc1ccc(cc1)c1nc2c([nH]1)CCN(C2)Cc1cccnc1
• InChI: InChI=1S/C18H17ClN4/c19-15-5-3-14(4-6-15)18-21-16-7-9-23(12-17(16)22-18)11-13-2-1-8-20-10-13/h1-6,8,10H,7,9,11-12H2,(H,21,22)
• InChIKey: QCKZBULCAFWSEI-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]pyridin-5-yl]methyl}pyridine
• IUPAC传统名: 3-{[2-(4-chlorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}pyridine
• 别名: 2-(4-chlorophenyl)-5-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.252848
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.86317635
• LogD (pH = 7.4): 2.4905086
• Log P: 2.7444482
• 摩尔折射率: 102.6929 cm^3
• 极化性: 36.04811 Å^3
• 极化表面积: 44.81 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: 3
• 质子供体: 1
• Log P: 2.06
• LOG S: -1.02
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3