N-cyclohexyl-1-ethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 551849
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: C1(C(=O)N(Cc2cn(nc2)C)C2CCCCC2)CN(C(=O)C1)CC
• Canonical SMILES: CCN1CC(CC1=O)C(=O)N(C1CCCCC1)Cc1cnn(c1)C
• InChI: InChI=1S/C18H28N4O2/c1-3-21-13-15(9-17(21)23)18(24)22(16-7-5-4-6-8-16)12-14-10-19-20(2)11-14/h10-11,15-16H,3-9,12-13H2,1-2H3
• InChIKey: KPUOTKOKJYEPGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-1-ethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-cyclohexyl-1-ethyl-N-[(1-methylpyrazol-4-yl)methyl]-5-oxopyrrolidine-3-carboxamide
• 别名: N-cyclohexyl-1-ethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.97145915
• LogD (pH = 7.4): 0.9715389
• Log P: 0.9715399
• 摩尔折射率: 104.1349 cm^3
• 极化性: 35.650257 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 0.79
• LOG S: -2.3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5