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

• ChemBase编号: 757132
• 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)NCCc1c(F)cccc1
• Canonical SMILES: O=C(c1nnn(c1)C1CCCCC1)NCCc1ccccc1F
• InChI: InChI=1S/C17H21FN4O/c18-15-9-5-4-6-13(15)10-11-19-17(23)16-12-22(21-20-16)14-7-2-1-3-8-14/h4-6,9,12,14H,1-3,7-8,10-11H2,(H,19,23)
• InChIKey: NIRCUPUPMDDVGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.721166
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4355032
• LogD (pH = 7.4): 3.4354851
• Log P: 3.4355035
• 摩尔折射率: 97.5197 cm^3
• 极化性: 32.31008 Å^3
• 极化表面积: 59.81 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: 1
• Log P: 2.99
• LOG S: -5.59
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5