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

• ChemBase编号: 388876
• 分子式: C19H21F3N4O
• 平均质量: 378.3914496
• 单一同位素质量: 378.16674597
• SMILES: c1(nnn(c1)Cc1cc(C(F)(F)F)ccc1)C(=O)NCCC1=CCCCC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1cccc(c1)C(F)(F)F)NCCC1=CCCCC1
• InChI: InChI=1S/C19H21F3N4O/c20-19(21,22)16-8-4-7-15(11-16)12-26-13-17(24-25-26)18(27)23-10-9-14-5-2-1-3-6-14/h4-5,7-8,11,13H,1-3,6,9-10,12H2,(H,23,27)
• InChIKey: SCHDJSCJZSLETR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.718805
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1580367
• LogD (pH = 7.4): 4.1580186
• Log P: 4.158037
• 摩尔折射率: 108.7808 cm^3
• 极化性: 35.305927 Å^3
• 极化表面积: 59.81 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: 1
• Log P: 4.07
• LOG S: -6.77
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6