N-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)-3-(4H-1,2,4-triazol-4-yl)propanamide

• ChemBase编号: 661466
• 分子式: C17H18F3N5O2
• 平均质量: 381.3523296
• 单一同位素质量: 381.1412595
• SMILES: N1(C(=O)CC(C1)NC(=O)CCn1cnnc1)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C(NC1CC(=O)N(C1)Cc1ccccc1C(F)(F)F)CCn1cnnc1
• InChI: InChI=1S/C17H18F3N5O2/c18-17(19,20)14-4-2-1-3-12(14)8-25-9-13(7-16(25)27)23-15(26)5-6-24-10-21-22-11-24/h1-4,10-11,13H,5-9H2,(H,23,26)
• InChIKey: XULVTDPMDTXGMQ-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)-3-(4H-1,2,4-triazol-4-yl)propanamide
• IUPAC传统名: N-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)-3-(1,2,4-triazol-4-yl)propanamide
• 别名: N-{5-oxo-1-[2-(trifluoromethyl)benzyl]pyrrolidin-3-yl}-3-(4H-1,2,4-triazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.688756
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.09542343
• LogD (pH = 7.4): 0.09569532
• Log P: 0.09569898
• 摩尔折射率: 92.3157 cm^3
• 极化性: 33.523773 Å^3
• 极化表面积: 80.12 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: 4
• 质子供体: 1
• Log P: -0.32
• LOG S: -3.02
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7