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

• ChemBase编号: 671062
• 分子式: C17H16F3N3O2
• 平均质量: 351.3230496
• 单一同位素质量: 351.11946143
• SMILES: N1(C(=O)CC(NC(=O)c2[nH]ccc2)C1)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C1CC(CN1Cc1ccccc1C(F)(F)F)NC(=O)c1[nH]ccc1
• InChI: InChI=1S/C17H16F3N3O2/c18-17(19,20)13-5-2-1-4-11(13)9-23-10-12(8-15(23)24)22-16(25)14-6-3-7-21-14/h1-7,12,21H,8-10H2,(H,22,25)
• InChIKey: KPNDZALAPHYSNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.790792
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.8934166
• LogD (pH = 7.4): 1.8934165
• Log P: 1.8934166
• 摩尔折射率: 85.3565 cm^3
• 极化性: 31.320251 Å^3
• 极化表面积: 65.2 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: 2
• 质子供体: 2
• Log P: 1.79
• LOG S: -3.29
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5