2-(2-chlorophenyl)-N-cyclopropyl-3-methyl-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 674227
• 分子式: C17H15ClN4O
• 平均质量: 326.7802
• 单一同位素质量: 326.0934388
• SMILES: c1(n(c2c(n1)cc(C(=O)NC1CC1)cn2)C)c1c(Cl)cccc1
• Canonical SMILES: O=C(c1cnc2c(c1)nc(n2C)c1ccccc1Cl)NC1CC1
• InChI: InChI=1S/C17H15ClN4O/c1-22-15(12-4-2-3-5-13(12)18)21-14-8-10(9-19-16(14)22)17(23)20-11-6-7-11/h2-5,8-9,11H,6-7H2,1H3,(H,20,23)
• InChIKey: PVIAQMPROIKPAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.514895
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8016076
• LogD (pH = 7.4): 2.8016648
• Log P: 2.8016655
• 摩尔折射率: 98.7536 cm^3
• 极化性: 34.62794 Å^3
• 极化表面积: 59.81 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: 2.12
• LOG S: -4.29
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 3