1-[(4-ethylphenyl)methyl]-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 508512
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)C1CN(C(=O)C1)Cc1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)CN1CC(CC1=O)C(=O)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C21H26N4O2/c1-2-15-6-8-16(9-7-15)13-24-14-17(11-20(24)26)21(27)23-19-12-22-18-5-3-4-10-25(18)19/h6-9,12,17H,2-5,10-11,13-14H2,1H3,(H,23,27)
• InChIKey: WKWFRTFCGXATLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-ethylphenyl)methyl]-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-[(4-ethylphenyl)methyl]-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-5-oxopyrrolidine-3-carboxamide
• 别名: 1-(4-ethylbenzyl)-5-oxo-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.694291
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4492905
• LogD (pH = 7.4): 2.0982327
• Log P: 2.1286173
• 摩尔折射率: 104.8144 cm^3
• 极化性: 39.550972 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.74
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5