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

• ChemBase编号: 749228
• 分子式: C21H21F3N4O2
• 平均质量: 418.4122496
• 单一同位素质量: 418.16166059
• SMILES: c1(nnn(c1)Cc1cc(C(F)(F)F)ccc1)C(=O)N(C(c1c(OC)cccc1)C)C
• Canonical SMILES: COc1ccccc1C(N(C(=O)c1nnn(c1)Cc1cccc(c1)C(F)(F)F)C)C
• InChI: InChI=1S/C21H21F3N4O2/c1-14(17-9-4-5-10-19(17)30-3)27(2)20(29)18-13-28(26-25-18)12-15-7-6-8-16(11-15)21(22,23)24/h4-11,13-14H,12H2,1-3H3
• InChIKey: JBCBBTJRNZOEPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2-methoxyphenyl)ethyl]-N-methyl-1-{[3-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[1-(2-methoxyphenyl)ethyl]-N-methyl-1-{[3-(trifluoromethyl)phenyl]methyl}-1,2,3-triazole-4-carboxamide
• 别名: N-[1-(2-methoxyphenyl)ethyl]-N-methyl-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): 4.289771
• LogD (pH = 7.4): 4.289771
• Log P: 4.289771
• 摩尔折射率: 117.8991 cm^3
• 极化性: 39.175117 Å^3
• 极化表面积: 60.25 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: 0
• Log P: 3.46
• LOG S: -5.58
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5