N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-3-ethyl-1-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 550757
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: c1(n(nc(c1)CC)C)C(=O)NC1CC(=O)N(C1)CC1CCCCC1
• Canonical SMILES: CCc1nn(c(c1)C(=O)NC1CC(=O)N(C1)CC1CCCCC1)C
• InChI: InChI=1S/C18H28N4O2/c1-3-14-9-16(21(2)20-14)18(24)19-15-10-17(23)22(12-15)11-13-7-5-4-6-8-13/h9,13,15H,3-8,10-12H2,1-2H3,(H,19,24)
• InChIKey: FZQIKWSXBUOMGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-3-ethyl-1-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-5-ethyl-2-methylpyrazole-3-carboxamide
• 别名: N-[1-(cyclohexylmethyl)-5-oxo-3-pyrrolidinyl]-3-ethyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 摩尔折射率: 103.8782 cm^3
• 极化性: 35.369946 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.526044
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5851631
• LogD (pH = 7.4): 1.5852591
• Log P: 1.5852603

Provided by Chembridge

• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 3.24
• LOG S: -4.1