1-ethyl-N-[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 846758
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)NC1CC(=O)N(C1)CCOC
• Canonical SMILES: COCCN1CC(CC1=O)NC(=O)c1cc(nn1CC)CC(C)C
• InChI: InChI=1S/C17H28N4O3/c1-5-21-15(9-13(19-21)8-12(2)3)17(23)18-14-10-16(22)20(11-14)6-7-24-4/h9,12,14H,5-8,10-11H2,1-4H3,(H,18,23)
• InChIKey: OEXDCGIYPPGKQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.504817
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.51231563
• LogD (pH = 7.4): 0.5123962
• Log P: 0.5123973
• 摩尔折射率: 103.0749 cm^3
• 极化性: 34.974014 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.24
• LOG S: -3.17
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 8