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

• ChemBase编号: 618581
• 分子式: C14H11ClN4O
• 平均质量: 286.71634
• 单一同位素质量: 286.06213867
• SMILES: c1(n(c2c(n1)cc(C(=O)N)cn2)C)c1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1c1nc2c(n1C)ncc(c2)C(=O)N
• InChI: InChI=1S/C14H11ClN4O/c1-19-13(9-4-2-3-5-10(9)15)18-11-6-8(12(16)20)7-17-14(11)19/h2-7H,1H3,(H2,16,20)
• InChIKey: BJTAPACYJIBFFR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.960454
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.112367
• LogD (pH = 7.4): 2.1124244
• Log P: 2.1124249
• 摩尔折射率: 86.6457 cm^3
• 极化性: 29.83456 Å^3
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.67
• LOG S: -2.92
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 2