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

• ChemBase编号: 610793
• 分子式: C19H17ClN6O2
• 平均质量: 396.83028
• 单一同位素质量: 396.11015149
• SMILES: c1(n(c2c(n1)cc(C(=O)NCc1nc(on1)CC)cn2)C)c1c(Cl)cccc1
• Canonical SMILES: CCc1onc(n1)CNC(=O)c1cnc2c(c1)nc(n2C)c1ccccc1Cl
• InChI: InChI=1S/C19H17ClN6O2/c1-3-16-24-15(25-28-16)10-22-19(27)11-8-14-18(21-9-11)26(2)17(23-14)12-6-4-5-7-13(12)20/h4-9H,3,10H2,1-2H3,(H,22,27)
• InChIKey: JNCUUOLAWFEJDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.9934
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.15777
• LogD (pH = 7.4): 3.1578271
• Log P: 3.1578279
• 摩尔折射率: 115.3494 cm^3
• 极化性: 40.01649 Å^3
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.98
• LOG S: -4.53
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 5