5-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-phenyl-1H-imidazole-4-carboxamide

• ChemBase编号: 825930
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)NCCCN1C(=O)CCC1
• Canonical SMILES: O=C1CCCN1CCCNC(=O)c1nc([nH]c1C)c1ccccc1
• InChI: InChI=1S/C18H22N4O2/c1-13-16(21-17(20-13)14-7-3-2-4-8-14)18(24)19-10-6-12-22-11-5-9-15(22)23/h2-4,7-8H,5-6,9-12H2,1H3,(H,19,24)(H,20,21)
• InChIKey: GQZDVQDWFOOMEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.6222725
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0654458
• LogD (pH = 7.4): 1.0694195
• Log P: 1.0717756
• 摩尔折射率: 102.9182 cm^3
• 极化性: 35.383465 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.83
• LOG S: -3.14
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6