2-(2-chlorophenyl)-N-[(1-ethyl-1H-imidazol-5-yl)methyl]-3-methyl-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 708031
• 分子式: C20H19ClN6O
• 平均质量: 394.85746
• 单一同位素质量: 394.13088694
• SMILES: c1(n(c2c(n1)cc(C(=O)NCc1n(cnc1)CC)cn2)C)c1c(Cl)cccc1
• Canonical SMILES: CCn1cncc1CNC(=O)c1cnc2c(c1)nc(n2C)c1ccccc1Cl
• InChI: InChI=1S/C20H19ClN6O/c1-3-27-12-22-10-14(27)11-24-20(28)13-8-17-19(23-9-13)26(2)18(25-17)15-6-4-5-7-16(15)21/h4-10,12H,3,11H2,1-2H3,(H,24,28)
• InChIKey: NZUSFRCJPCKSME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chlorophenyl)-N-[(1-ethyl-1H-imidazol-5-yl)methyl]-3-methyl-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: 2-(2-chlorophenyl)-N-[(3-ethylimidazol-4-yl)methyl]-3-methylimidazo[4,5-b]pyridine-6-carboxamide
• 别名: 2-(2-chlorophenyl)-N-[(1-ethyl-1H-imidazol-5-yl)methyl]-3-methyl-3H-imidazo[4,5-b]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.388843
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.966427
• LogD (pH = 7.4): 2.4097793
• Log P: 2.4425893
• 摩尔折射率: 118.6326 cm^3
• 极化性: 41.68513 Å^3
• 极化表面积: 77.63 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: 4
• 质子供体: 1
• Log P: 1.94
• LOG S: -4.8
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5