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

• ChemBase编号: 732232
• 分子式: C16H12ClF3N4O
• 平均质量: 368.7408896
• 单一同位素质量: 368.06517336
• SMILES: c1(n(c2c(n1)cc(C(=O)NCC(F)(F)F)cn2)C)c1c(Cl)cccc1
• Canonical SMILES: O=C(c1cnc2c(c1)nc(n2C)c1ccccc1Cl)NCC(F)(F)F
• InChI: InChI=1S/C16H12ClF3N4O/c1-24-13(10-4-2-3-5-11(10)17)23-12-6-9(7-21-14(12)24)15(25)22-8-16(18,19)20/h2-7H,8H2,1H3,(H,22,25)
• InChIKey: XOCFGBCGZPQXTJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.29318
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2911394
• LogD (pH = 7.4): 3.2911963
• Log P: 3.2911973
• 摩尔折射率: 96.9925 cm^3
• 极化性: 32.824524 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: 3.05
• LOG S: -4.69
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4