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

• ChemBase编号: 692698
• 分子式: C17H17Cl2N5
• 平均质量: 362.25638
• 单一同位素质量: 361.08610093
• SMILES: c1(C2c3c([nH]cn3)CCN2Cc2ncc[nH]2)c(c(c(cc1)C)Cl)Cl
• Canonical SMILES: Cc1ccc(c(c1Cl)Cl)C1N(CCc2c1nc[nH]2)Cc1ncc[nH]1
• InChI: InChI=1S/C17H17Cl2N5/c1-10-2-3-11(15(19)14(10)18)17-16-12(22-9-23-16)4-7-24(17)8-13-20-5-6-21-13/h2-3,5-6,9,17H,4,7-8H2,1H3,(H,20,21)(H,22,23)
• InChIKey: OSDGAGCKIUDHKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.448023
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5550133
• LogD (pH = 7.4): 2.8760386
• Log P: 2.9459424
• 摩尔折射率: 96.2339 cm^3
• 极化性: 36.774788 Å^3
• 极化表面积: 60.6 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: 3
• 质子供体: 2
• Log P: 2.35
• LOG S: -2.84
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 3