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

• ChemBase编号: 690018
• 分子式: C18H16ClN5O2
• 平均质量: 369.80494
• 单一同位素质量: 369.09925246
• SMILES: c1(n(c2c(n1)cc(C(=O)N1CC(=O)NCC1)cn2)C)c1c(Cl)cccc1
• Canonical SMILES: O=C1NCCN(C1)C(=O)c1cnc2c(c1)nc(n2C)c1ccccc1Cl
• InChI: InChI=1S/C18H16ClN5O2/c1-23-16(12-4-2-3-5-13(12)19)22-14-8-11(9-21-17(14)23)18(26)24-7-6-20-15(25)10-24/h2-5,8-9H,6-7,10H2,1H3,(H,20,25)
• InChIKey: VFEPSSYQNSHPNJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.737431
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2829112
• LogD (pH = 7.4): 1.2829679
• Log P: 1.2829689
• 摩尔折射率: 107.2736 cm^3
• 极化性: 37.70192 Å^3
• 极化表面积: 80.12 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: 1
• Log P: -0.52
• LOG S: -3.43
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 2