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

• ChemBase编号: 693592
• 分子式: C20H25FN4O2
• 平均质量: 372.4365032
• 单一同位素质量: 372.19615428
• SMILES: c1([nH]nc(c1)CC(C)C)C(=O)NC1CC(=O)N(C1)CCc1ccc(F)cc1
• Canonical SMILES: CC(Cc1n[nH]c(c1)C(=O)NC1CC(=O)N(C1)CCc1ccc(cc1)F)C
• InChI: InChI=1S/C20H25FN4O2/c1-13(2)9-16-10-18(24-23-16)20(27)22-17-11-19(26)25(12-17)8-7-14-3-5-15(21)6-4-14/h3-6,10,13,17H,7-9,11-12H2,1-2H3,(H,22,27)(H,23,24)
• InChIKey: KHCGEWKUXHKXJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.777207
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2345834
• LogD (pH = 7.4): 2.2329497
• Log P: 2.234725
• 摩尔折射率: 101.6508 cm^3
• 极化性: 38.08404 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.77
• LOG S: -3.43
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 7