1-cyclohexyl-N-[1-(4-fluorophenyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 502881
• 分子式: C17H21FN4O
• 平均质量: 316.3732432
• 单一同位素质量: 316.16993953
• SMILES: c1(nnn(c1)C1CCCCC1)C(=O)NC(c1ccc(cc1)F)C
• Canonical SMILES: CC(c1ccc(cc1)F)NC(=O)c1nnn(c1)C1CCCCC1
• InChI: InChI=1S/C17H21FN4O/c1-12(13-7-9-14(18)10-8-13)19-17(23)16-11-22(21-20-16)15-5-3-2-4-6-15/h7-12,15H,2-6H2,1H3,(H,19,23)
• InChIKey: GRMDZKQNPDZMDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-N-[1-(4-fluorophenyl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-cyclohexyl-N-[1-(4-fluorophenyl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-cyclohexyl-N-[1-(4-fluorophenyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.820776
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.563417
• LogD (pH = 7.4): 3.5634027
• Log P: 3.5634174
• 摩尔折射率: 97.1835 cm^3
• 极化性: 32.30776 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.17
• LOG S: -5.63
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4