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

• ChemBase编号: 771310
• 分子式: C15H22N4O2
• 平均质量: 290.36078
• 单一同位素质量: 290.17427596
• SMILES: C1(C(=O)N2Cc3c([nH]cn3)CC2)CN(C(=O)C1)CC(C)C
• Canonical SMILES: CC(CN1CC(CC1=O)C(=O)N1CCc2c(C1)nc[nH]2)C
• InChI: InChI=1S/C15H22N4O2/c1-10(2)6-19-7-11(5-14(19)20)15(21)18-4-3-12-13(8-18)17-9-16-12/h9-11H,3-8H2,1-2H3,(H,16,17)
• InChIKey: ZUESNFSUJRUIEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.444836
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2052113
• LogD (pH = 7.4): -0.6905768
• Log P: -0.67390543
• 摩尔折射率: 78.943 cm^3
• 极化性: 30.227098 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: 0.95
• LOG S: -2.13
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3