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

• ChemBase编号: 647029
• 分子式: C16H13ClF2N4O
• 平均质量: 350.7504264
• 单一同位素质量: 350.07459518
• SMILES: c1(n(c2c(n1)cc(C(=O)NCC(F)F)cn2)C)c1c(Cl)cccc1
• Canonical SMILES: FC(CNC(=O)c1cnc2c(c1)nc(n2C)c1ccccc1Cl)F
• InChI: InChI=1S/C16H13ClF2N4O/c1-23-14(10-4-2-3-5-11(10)17)22-12-6-9(7-20-15(12)23)16(24)21-8-13(18)19/h2-7,13H,8H2,1H3,(H,21,24)
• InChIKey: ANLLURVFAPXLTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.339597
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.802379
• LogD (pH = 7.4): 2.8024359
• Log P: 2.8024368
• 摩尔折射率: 96.1028 cm^3
• 极化性: 33.002815 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: 2.29
• LOG S: -4.04
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4