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

• ChemBase编号: 483660
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C(=O)C1CN(C(=O)C1)C1CCCC1)C2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]2)c1ccccc1)C1CC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C22H26N4O2/c27-20-12-16(13-26(20)17-8-4-5-9-17)22(28)25-11-10-18-19(14-25)24-21(23-18)15-6-2-1-3-7-15/h1-3,6-7,16-17H,4-5,8-14H2,(H,23,24)
• InChIKey: CARPXOYCEGMWAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.740059
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2255462
• LogD (pH = 7.4): 1.4572389
• Log P: 1.4612635
• 摩尔折射率: 116.7136 cm^3
• 极化性: 41.572315 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: 2.0
• LOG S: -3.67
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3