1-ethyl-N-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 491630
• 分子式: C20H25FN4O2
• 平均质量: 372.4365032
• 单一同位素质量: 372.19615428
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)NC1CC(=O)N(C1)c1ccc(cc1)F
• Canonical SMILES: CCn1nc(cc1C(=O)NC1CC(=O)N(C1)c1ccc(cc1)F)CC(C)C
• InChI: InChI=1S/C20H25FN4O2/c1-4-25-18(10-15(23-25)9-13(2)3)20(27)22-16-11-19(26)24(12-16)17-7-5-14(21)6-8-17/h5-8,10,13,16H,4,9,11-12H2,1-3H3,(H,22,27)
• InChIKey: GDCMZBGVQHUUJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-N-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: 1-ethyl-N-[1-(4-fluorophenyl)-5-oxo-3-pyrrolidinyl]-3-isobutyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.504585
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3599515
• LogD (pH = 7.4): 2.360032
• Log P: 2.3600333
• 摩尔折射率: 112.0254 cm^3
• 极化性: 37.994476 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.9
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6