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

• ChemBase编号: 431956
• 分子式: C21H21F3N4O
• 平均质量: 402.4128496
• 单一同位素质量: 402.16674597
• SMILES: c1(nnn(c1)Cc1cc(C(F)(F)F)ccc1)C(=O)N(Cc1ccc(cc1)CC)C
• Canonical SMILES: CCc1ccc(cc1)CN(C(=O)c1nnn(c1)Cc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C21H21F3N4O/c1-3-15-7-9-16(10-8-15)12-27(2)20(29)19-14-28(26-25-19)13-17-5-4-6-18(11-17)21(22,23)24/h4-11,14H,3,12-13H2,1-2H3
• InChIKey: JRARZYDGVXCENB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethylphenyl)methyl]-N-methyl-1-{[3-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(4-ethylphenyl)methyl]-N-methyl-1-{[3-(trifluoromethyl)phenyl]methyl}-1,2,3-triazole-4-carboxamide
• 别名: N-(4-ethylbenzyl)-N-methyl-1-[3-(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): 4.9888573
• LogD (pH = 7.4): 4.9888577
• Log P: 4.9888577
• 摩尔折射率: 116.6593 cm^3
• 极化性: 38.37106 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: 4.26
• LOG S: -6.04
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5