N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-4-methyl-1H-imidazole-5-carboxamide

• ChemBase编号: 435377
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: N1(C(=O)CC(NC(=O)c2c(nc[nH]2)C)C1)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C1CC(CN1C1Cc2c(C1)cccc2)NC(=O)c1[nH]cnc1C
• InChI: InChI=1S/C18H20N4O2/c1-11-17(20-10-19-11)18(24)21-14-8-16(23)22(9-14)15-6-12-4-2-3-5-13(12)7-15/h2-5,10,14-15H,6-9H2,1H3,(H,19,20)(H,21,24)
• InChIKey: IAKWHEPJACFLMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 2
• Log P: 1.42
• LOG S: -2.78

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 10.957408
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.20176208
• LogD (pH = 7.4): 0.3347304
• Log P: 0.33690104
• 摩尔折射率: 89.9051 cm^3
• 极化性: 33.996506 Å^3
• 极化表面积: 78.09 Å^2