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

• ChemBase编号: 396519
• 分子式: C18H17ClN4
• 平均质量: 324.80738
• 单一同位素质量: 324.11417424
• SMILES: c12C(N(Cc3cnccc3)CCc1[nH]cn2)c1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1C1N(CCc2c1nc[nH]2)Cc1cccnc1
• InChI: InChI=1S/C18H17ClN4/c19-15-6-2-1-5-14(15)18-17-16(21-12-22-17)7-9-23(18)11-13-4-3-8-20-10-13/h1-6,8,10,12,18H,7,9,11H2,(H,21,22)
• InChIKey: MNPVEJGRPPHNHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(2-chlorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}pyridine
• IUPAC传统名: 3-{[4-(2-chlorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}pyridine
• 别名: 4-(2-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: 12.938328
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7005534
• LogD (pH = 7.4): 2.5954072
• Log P: 2.6561074
• 摩尔折射率: 91.9492 cm^3
• 极化性: 35.37215 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: 1.54
• LOG S: -1.58
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3