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

• ChemBase编号: 860769
• 分子式: C18H16ClF3N4O
• 平均质量: 396.7940496
• 单一同位素质量: 396.09647349
• SMILES: c1(n(c2c(n1)cc(C(=O)NCCCC(F)(F)F)cn2)C)c1c(Cl)cccc1
• Canonical SMILES: O=C(c1cnc2c(c1)nc(n2C)c1ccccc1Cl)NCCCC(F)(F)F
• InChI: InChI=1S/C18H16ClF3N4O/c1-26-15(12-5-2-3-6-13(12)19)25-14-9-11(10-24-16(14)26)17(27)23-8-4-7-18(20,21)22/h2-3,5-6,9-10H,4,7-8H2,1H3,(H,23,27)
• InChIKey: BCWRGLZRACQQPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.418191
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8501036
• LogD (pH = 7.4): 3.8501608
• Log P: 3.8501616
• 摩尔折射率: 106.1993 cm^3
• 极化性: 36.46036 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 2.99
• LOG S: -5.73
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6