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

• ChemBase编号: 765635
• 分子式: C18H17ClN4O
• 平均质量: 340.80678
• 单一同位素质量: 340.10908886
• SMILES: c1(n(c2c(n1)cc(C(=O)NCC1CC1)cn2)C)c1c(Cl)cccc1
• Canonical SMILES: O=C(c1cnc2c(c1)nc(n2C)c1ccccc1Cl)NCC1CC1
• InChI: InChI=1S/C18H17ClN4O/c1-23-16(13-4-2-3-5-14(13)19)22-15-8-12(10-20-17(15)23)18(24)21-9-11-6-7-11/h2-5,8,10-11H,6-7,9H2,1H3,(H,21,24)
• InChIKey: VASCDDVLTUEUKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.414437
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1166203
• LogD (pH = 7.4): 3.1166775
• Log P: 3.1166782
• 摩尔折射率: 103.4844 cm^3
• 极化性: 36.4685 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.65
• LOG S: -4.81
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4