1-(2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-oxoethyl)-4-phenylpyrrolidin-2-one

• ChemBase编号: 862846
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: N1(C(=O)CC(C1)c1ccccc1)CC(=O)N1Cc2c([nH]cn2)CC1
• Canonical SMILES: O=C1CC(CN1CC(=O)N1CCc2c(C1)nc[nH]2)c1ccccc1
• InChI: InChI=1S/C18H20N4O2/c23-17-8-14(13-4-2-1-3-5-13)9-22(17)11-18(24)21-7-6-15-16(10-21)20-12-19-15/h1-5,12,14H,6-11H2,(H,19,20)
• InChIKey: LRCQQBQXAYXHOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-oxoethyl)-4-phenylpyrrolidin-2-one
• IUPAC传统名: 1-(2-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-oxoethyl)-4-phenylpyrrolidin-2-one
• 别名: 1-[2-oxo-2-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)ethyl]-4-phenylpyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 12.444828
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.85139936
• LogD (pH = 7.4): -0.33677134
• Log P: -0.32010046
• 摩尔折射率: 89.7641 cm^3
• 极化性: 34.275257 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.52
• LOG S: -2.01
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3