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

• ChemBase编号: 484495
• 分子式: C20H19F3N4O2
• 平均质量: 404.3856696
• 单一同位素质量: 404.14601053
• SMILES: c1(nnn(c1)Cc1cc(C(F)(F)F)ccc1)C(=O)N(CCOc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)Cc1cccc(c1)C(F)(F)F)CCOc1ccccc1
• InChI: InChI=1S/C20H19F3N4O2/c1-26(10-11-29-17-8-3-2-4-9-17)19(28)18-14-27(25-24-18)13-15-6-5-7-16(12-15)20(21,22)23/h2-9,12,14H,10-11,13H2,1H3
• InChIKey: SFDZAGYKVHOWJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.950444
• LogD (pH = 7.4): 3.950444
• Log P: 3.950444
• 摩尔折射率: 112.9567 cm^3
• 极化性: 37.359272 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.3
• LOG S: -5.06
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7