2-(2-chlorophenyl)-N-[3-(1H-imidazol-1-yl)propyl]-3-methyl-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 789515
• 分子式: C20H19ClN6O
• 平均质量: 394.85746
• 单一同位素质量: 394.13088694
• SMILES: c1(n(c2c(n1)cc(C(=O)NCCCn1cncc1)cn2)C)c1c(Cl)cccc1
• Canonical SMILES: O=C(c1cnc2c(c1)nc(n2C)c1ccccc1Cl)NCCCn1cncc1
• InChI: InChI=1S/C20H19ClN6O/c1-26-18(15-5-2-3-6-16(15)21)25-17-11-14(12-24-19(17)26)20(28)23-7-4-9-27-10-8-22-13-27/h2-3,5-6,8,10-13H,4,7,9H2,1H3,(H,23,28)
• InChIKey: VHVFBCYXRBYWJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chlorophenyl)-N-[3-(1H-imidazol-1-yl)propyl]-3-methyl-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: 2-(2-chlorophenyl)-N-[3-(imidazol-1-yl)propyl]-3-methylimidazo[4,5-b]pyridine-6-carboxamide
• 别名: 2-(2-chlorophenyl)-N-[3-(1H-imidazol-1-yl)propyl]-3-methyl-3H-imidazo[4,5-b]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.417454
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7700937
• LogD (pH = 7.4): 2.2343216
• Log P: 2.3029876
• 摩尔折射率: 118.3483 cm^3
• 极化性: 41.767776 Å^3
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.85
• LOG S: -4.75
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 6