1-methyl-N-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 382807
• 分子式: C17H17F3N4O2
• 平均质量: 366.3376896
• 单一同位素质量: 366.13036046
• SMILES: c1(C(=O)NC2CC(=O)N(Cc3c(C(F)(F)F)cccc3)C2)n(ncc1)C
• Canonical SMILES: O=C1CC(CN1Cc1ccccc1C(F)(F)F)NC(=O)c1ccnn1C
• InChI: InChI=1S/C17H17F3N4O2/c1-23-14(6-7-21-23)16(26)22-12-8-15(25)24(10-12)9-11-4-2-3-5-13(11)17(18,19)20/h2-7,12H,8-10H2,1H3,(H,22,26)
• InChIKey: FPMIUPKOPQVOMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-methyl-N-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)pyrazole-3-carboxamide
• 别名: 1-methyl-N-{5-oxo-1-[2-(trifluoromethyl)benzyl]-3-pyrrolidinyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.527016
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2413772
• LogD (pH = 7.4): 1.2413924
• Log P: 1.2413926
• 摩尔折射率: 99.5011 cm^3
• 极化性: 32.24264 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.93
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4