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

• ChemBase编号: 684513
• 分子式: C19H21ClN4O
• 平均质量: 356.84924
• 单一同位素质量: 356.14038899
• SMILES: c1(n(c2c(n1)cc(C(=O)N(CC)CCC)cn2)C)c1c(Cl)cccc1
• Canonical SMILES: CCCN(C(=O)c1cnc2c(c1)nc(n2C)c1ccccc1Cl)CC
• InChI: InChI=1S/C19H21ClN4O/c1-4-10-24(5-2)19(25)13-11-16-18(21-12-13)23(3)17(22-16)14-8-6-7-9-15(14)20/h6-9,11-12H,4-5,10H2,1-3H3
• InChIKey: DKYGQYQNRCOEDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7958577
• LogD (pH = 7.4): 3.7959146
• Log P: 3.7959154
• 摩尔折射率: 110.4603 cm^3
• 极化性: 39.038197 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 3.19
• LOG S: -4.68
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5