4-methyl-N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-1H-imidazole-5-carboxamide

• ChemBase编号: 571566
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c1(C(=O)NC2CC(=O)N(C2)CCc2ccccc2)c(nc[nH]1)C
• Canonical SMILES: O=C1CC(CN1CCc1ccccc1)NC(=O)c1[nH]cnc1C
• InChI: InChI=1S/C17H20N4O2/c1-12-16(19-11-18-12)17(23)20-14-9-15(22)21(10-14)8-7-13-5-3-2-4-6-13/h2-6,11,14H,7-10H2,1H3,(H,18,19)(H,20,23)
• InChIKey: ZURWSPKMMOLWLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-1H-imidazole-5-carboxamide
• IUPAC传统名: 5-methyl-N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-3H-imidazole-4-carboxamide
• 别名: 4-methyl-N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-1H-imidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.957408
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.10210648
• LogD (pH = 7.4): 0.2350748
• Log P: 0.23724546
• 摩尔折射率: 86.9253 cm^3
• 极化性: 32.884262 Å^3
• 极化表面积: 78.09 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: 2
• Log P: 1.3
• LOG S: -2.59
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5