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

• ChemBase编号: 470434
• 分子式: C17H17F3N4O2
• 平均质量: 366.3376896
• 单一同位素质量: 366.13036046
• SMILES: c1([nH]nc(c1)C)C(=O)NC1CC(=O)N(Cc2c(C(F)(F)F)cccc2)C1
• Canonical SMILES: O=C1CC(CN1Cc1ccccc1C(F)(F)F)NC(=O)c1[nH]nc(c1)C
• InChI: InChI=1S/C17H17F3N4O2/c1-10-6-14(23-22-10)16(26)21-12-7-15(25)24(9-12)8-11-4-2-3-5-13(11)17(18,19)20/h2-6,12H,7-9H2,1H3,(H,21,26)(H,22,23)
• InChIKey: AXYHDOHQILPKHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.87173
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2488991
• LogD (pH = 7.4): 1.2476572
• Log P: 1.2490867
• 摩尔折射率: 88.8766 cm^3
• 极化性: 32.24312 Å^3
• 极化表面积: 78.09 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: 3
• 质子供体: 2
• Log P: 0.39
• LOG S: -2.2
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5