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

• ChemBase编号: 769564
• 分子式: C19H21ClN4O2
• 平均质量: 372.84864
• 单一同位素质量: 372.13530361
• SMILES: c1(n(c2c(n1)cc(C(=O)N(CCO)CCC)cn2)C)c1c(Cl)cccc1
• Canonical SMILES: CCCN(C(=O)c1cnc2c(c1)nc(n2C)c1ccccc1Cl)CCO
• InChI: InChI=1S/C19H21ClN4O2/c1-3-8-24(9-10-25)19(26)13-11-16-18(21-12-13)23(2)17(22-16)14-6-4-5-7-15(14)20/h4-7,11-12,25H,3,8-10H2,1-2H3
• InChIKey: JOJAGTBWUZMJEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.573643
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7489476
• LogD (pH = 7.4): 2.7490046
• Log P: 2.7490053
• 摩尔折射率: 112.004 cm^3
• 极化性: 39.66211 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.55
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6