1-{4-[2-(2-chlorophenyl)-3-methyl-3H-imidazo[4,5-b]pyridine-6-carbonyl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 859221
• 分子式: C20H20ClN5O2
• 平均质量: 397.8581
• 单一同位素质量: 397.13055259
• SMILES: c1(n(c2c(n1)cc(C(=O)N1CCN(C(=O)C)CC1)cn2)C)c1c(Cl)cccc1
• Canonical SMILES: CC(=O)N1CCN(CC1)C(=O)c1cnc2c(c1)nc(n2C)c1ccccc1Cl
• InChI: InChI=1S/C20H20ClN5O2/c1-13(27)25-7-9-26(10-8-25)20(28)14-11-17-19(22-12-14)24(2)18(23-17)15-5-3-4-6-16(15)21/h3-6,11-12H,7-10H2,1-2H3
• InChIKey: RUGZUNLREIVILQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[2-(2-chlorophenyl)-3-methyl-3H-imidazo[4,5-b]pyridine-6-carbonyl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[2-(2-chlorophenyl)-3-methylimidazo[4,5-b]pyridine-6-carbonyl]piperazin-1-yl}ethanone
• 别名: 6-[(4-acetylpiperazin-1-yl)carbonyl]-2-(2-chlorophenyl)-3-methyl-3H-imidazo[4,5-b]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6337333
• LogD (pH = 7.4): 1.6337903
• Log P: 1.633791
• 摩尔折射率: 116.7604 cm^3
• 极化性: 41.375423 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.9
• LOG S: -2.92
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 2