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

• ChemBase编号: 390891
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: c1(C(=O)NC2CC(=O)N(C2)CC2CCCCC2)c(nc[nH]1)C
• Canonical SMILES: O=C(c1[nH]cnc1C)NC1CN(C(=O)C1)CC1CCCCC1
• InChI: InChI=1S/C16H24N4O2/c1-11-15(18-10-17-11)16(22)19-13-7-14(21)20(9-13)8-12-5-3-2-4-6-12/h10,12-13H,2-9H2,1H3,(H,17,18)(H,19,22)
• InChIKey: PMOIOBQAQWBKOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-4-methyl-1H-imidazole-5-carboxamide
• IUPAC传统名: N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-5-methyl-3H-imidazole-4-carboxamide
• 别名: N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-4-methyl-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): 0.2032554
• LogD (pH = 7.4): 0.33622375
• Log P: 0.3383944
• 摩尔折射率: 83.3027 cm^3
• 极化性: 31.788103 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: 1.7
• LOG S: -2.87
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4