4-methyl-N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]-1H-imidazole-5-carboxamide

• ChemBase编号: 530813
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: c1(C(=O)NC2CC(=O)N(Cc3c4c(ccc3)cccc4)C2)c(nc[nH]1)C
• Canonical SMILES: O=C1CC(CN1Cc1cccc2c1cccc2)NC(=O)c1[nH]cnc1C
• InChI: InChI=1S/C20H20N4O2/c1-13-19(22-12-21-13)20(26)23-16-9-18(25)24(11-16)10-15-7-4-6-14-5-2-3-8-17(14)15/h2-8,12,16H,9-11H2,1H3,(H,21,22)(H,23,26)
• InChIKey: NSUITRQBDGUGGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]-1H-imidazole-5-carboxamide
• IUPAC传统名: 5-methyl-N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]-3H-imidazole-4-carboxamide
• 别名: 4-methyl-N-[1-(1-naphthylmethyl)-5-oxopyrrolidin-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): 0.80292207
• LogD (pH = 7.4): 0.9358904
• Log P: 0.938061
• 摩尔折射率: 98.6205 cm^3
• 极化性: 38.52637 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.04
• LOG S: -3.48
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4