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

• ChemBase编号: 418860
• 分子式: C18H21F3N4O
• 平均质量: 366.3807496
• 单一同位素质量: 366.16674597
• SMILES: c1(nnn(c1)C1CCCCC1)C(=O)N(Cc1cc(C(F)(F)F)ccc1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)C1CCCCC1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H21F3N4O/c1-24(11-13-6-5-7-14(10-13)18(19,20)21)17(26)16-12-25(23-22-16)15-8-3-2-4-9-15/h5-7,10,12,15H,2-4,8-9,11H2,1H3
• InChIKey: IKAJJBBLKHZSCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-N-methyl-N-{[3-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-cyclohexyl-N-methyl-N-{[3-(trifluoromethyl)phenyl]methyl}-1,2,3-triazole-4-carboxamide
• 别名: 1-cyclohexyl-N-methyl-N-[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): 4.1056647
• LogD (pH = 7.4): 4.1056647
• Log P: 4.1056647
• 摩尔折射率: 103.4187 cm^3
• 极化性: 33.73807 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.49
• LOG S: -5.39
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4