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

• ChemBase编号: 450349
• 分子式: C20H21F3N4O
• 平均质量: 390.4021496
• 单一同位素质量: 390.16674597
• SMILES: c1(nnn(c1)Cc1c(C(F)(F)F)cccc1)C(=O)N(C1CCCCC1)CC#C
• Canonical SMILES: C#CCN(C(=O)c1nnn(c1)Cc1ccccc1C(F)(F)F)C1CCCCC1
• InChI: InChI=1S/C20H21F3N4O/c1-2-12-27(16-9-4-3-5-10-16)19(28)18-14-26(25-24-18)13-15-8-6-7-11-17(15)20(21,22)23/h1,6-8,11,14,16H,3-5,9-10,12-13H2
• InChIKey: IWIZYGDJJIKCLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-N-(prop-2-yn-1-yl)-1-{[2-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-cyclohexyl-N-(prop-2-yn-1-yl)-1-{[2-(trifluoromethyl)phenyl]methyl}-1,2,3-triazole-4-carboxamide
• 别名: N-cyclohexyl-N-2-propyn-1-yl-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): 4.333748
• LogD (pH = 7.4): 4.333748
• Log P: 4.333748
• 摩尔折射率: 110.9989 cm^3
• 极化性: 36.30414 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: 3.67
• LOG S: -5.51
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6