N-[2-(furan-2-yl)ethyl]-1-{[2-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 543147
• 分子式: C17H15F3N4O2
• 平均质量: 364.3218096
• 单一同位素质量: 364.1147104
• SMILES: c1(nnn(c1)Cc1c(C(F)(F)F)cccc1)C(=O)NCCc1occc1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1C(F)(F)F)NCCc1ccco1
• InChI: InChI=1S/C17H15F3N4O2/c18-17(19,20)14-6-2-1-4-12(14)10-24-11-15(22-23-24)16(25)21-8-7-13-5-3-9-26-13/h1-6,9,11H,7-8,10H2,(H,21,25)
• InChIKey: CDVFRUHUDSCKIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(furan-2-yl)ethyl]-1-{[2-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[2-(furan-2-yl)ethyl]-1-{[2-(trifluoromethyl)phenyl]methyl}-1,2,3-triazole-4-carboxamide
• 别名: N-[2-(2-furyl)ethyl]-1-[2-(trifluoromethyl)benzyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.717651
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9273975
• LogD (pH = 7.4): 2.9273794
• Log P: 2.9273977
• 摩尔折射率: 99.3767 cm^3
• 极化性: 31.827463 Å^3
• 极化表面积: 72.95 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: 5
• 质子供体: 1
• Log P: 2.64
• LOG S: -5.21
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 6