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

• ChemBase编号: 400598
• 分子式: C17H19F3N4O2
• 平均质量: 368.3535696
• 单一同位素质量: 368.14601053
• SMILES: c1(nnn(c1)C1CCCCC1)C(=O)NCc1c(OC(F)(F)F)cccc1
• Canonical SMILES: O=C(c1nnn(c1)C1CCCCC1)NCc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C17H19F3N4O2/c18-17(19,20)26-15-9-5-4-6-12(15)10-21-16(25)14-11-24(23-22-14)13-7-2-1-3-8-13/h4-6,9,11,13H,1-3,7-8,10H2,(H,21,25)
• InChIKey: IFZORFATLCQMFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-N-{[2-(trifluoromethoxy)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-cyclohexyl-N-{[2-(trifluoromethoxy)phenyl]methyl}-1,2,3-triazole-4-carboxamide
• 别名: 1-cyclohexyl-N-[2-(trifluoromethoxy)benzyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.625375
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.4352517
• LogD (pH = 7.4): 4.435229
• Log P: 4.435252
• 摩尔折射率: 95.6186 cm^3
• 极化性: 32.689617 Å^3
• 极化表面积: 69.04 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: 5
• 质子供体: 1
• Log P: 3.75
• LOG S: -6.17
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5