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

• ChemBase编号: 467365
• 分子式: C20H19F3N4O
• 平均质量: 388.3862696
• 单一同位素质量: 388.15109591
• SMILES: c1(nnn(c1)CCc1ccccc1)C(=O)N(Cc1c(C(F)(F)F)cccc1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)CCc1ccccc1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C20H19F3N4O/c1-26(13-16-9-5-6-10-17(16)20(21,22)23)19(28)18-14-27(25-24-18)12-11-15-7-3-2-4-8-15/h2-10,14H,11-13H2,1H3
• InChIKey: ZMPOWURNVWMWKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-(2-phenylethyl)-N-{[2-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-methyl-1-(2-phenylethyl)-N-{[2-(trifluoromethyl)phenyl]methyl}-1,2,3-triazole-4-carboxamide
• 别名: N-methyl-1-(2-phenylethyl)-N-[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): 4.3195286
• LogD (pH = 7.4): 4.3195286
• Log P: 4.3195286
• 摩尔折射率: 111.7721 cm^3
• 极化性: 36.549637 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 3.56
• LOG S: -5.22
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6