1-(4-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}phenyl)pyrrolidin-2-one

• ChemBase编号: 494487
• 分子式: C23H22N4O2
• 平均质量: 386.44638
• 单一同位素质量: 386.17427596
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C(=O)c1ccc(N3C(=O)CCC3)cc1)C2
• Canonical SMILES: O=C1CCCN1c1ccc(cc1)C(=O)N1CCc2c(C1)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C23H22N4O2/c28-21-7-4-13-27(21)18-10-8-17(9-11-18)23(29)26-14-12-19-20(15-26)25-22(24-19)16-5-2-1-3-6-16/h1-3,5-6,8-11H,4,7,12-15H2,(H,24,25)
• InChIKey: AEMKOWZOJUOXAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}phenyl)pyrrolidin-2-one
• IUPAC传统名: 1-(4-{2-phenyl-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}phenyl)pyrrolidin-2-one
• 别名: 1-{4-[(2-phenyl-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)carbonyl]phenyl}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 11.739908
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8078302
• LogD (pH = 7.4): 2.0394287
• Log P: 2.043451
• 摩尔折射率: 121.2483 cm^3
• 极化性: 42.455227 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: 1.47
• LOG S: -3.27
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3