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

• ChemBase编号: 512684
• 分子式: C19H19ClN4
• 平均质量: 338.83396
• 单一同位素质量: 338.12982431
• SMILES: n1c2c([nH]c1c1ccc(cc1)Cl)CCN(C2)Cc1nc(ccc1)C
• Canonical SMILES: Clc1ccc(cc1)c1nc2c([nH]1)CCN(C2)Cc1cccc(n1)C
• InChI: InChI=1S/C19H19ClN4/c1-13-3-2-4-16(21-13)11-24-10-9-17-18(12-24)23-19(22-17)14-5-7-15(20)8-6-14/h2-8H,9-12H2,1H3,(H,22,23)
• InChIKey: IDJVQDUEUWMSEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.252825
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4952556
• LogD (pH = 7.4): 2.8470674
• Log P: 2.9572902
• 摩尔折射率: 106.7622 cm^3
• 极化性: 37.815315 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: 2.52
• LOG S: -1.51
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3