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

• ChemBase编号: 446052
• 分子式: C18H17F3N4OS
• 平均质量: 394.4139896
• 单一同位素质量: 394.10751684
• SMILES: c1(nnn(c1)Cc1c(C(F)(F)F)cccc1)C(=O)N(C(c1sccc1)C)C
• Canonical SMILES: CC(N(C(=O)c1nnn(c1)Cc1ccccc1C(F)(F)F)C)c1cccs1
• InChI: InChI=1S/C18H17F3N4OS/c1-12(16-8-5-9-27-16)24(2)17(26)15-11-25(23-22-15)10-13-6-3-4-7-14(13)18(19,20)21/h3-9,11-12H,10H2,1-2H3
• InChIKey: RNNOCROZTIZEPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.360324
• LogD (pH = 7.4): 4.360324
• Log P: 4.360324
• 摩尔折射率: 108.3258 cm^3
• 极化性: 35.39994 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.19
• LOG S: -4.91
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5