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

• ChemBase编号: 333416
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: c1(nnn(c1)C1CCCCC1)C(=O)NC(c1c2c(ccc1)cccc2)C
• Canonical SMILES: O=C(c1nnn(c1)C1CCCCC1)NC(c1cccc2c1cccc2)C
• InChI: InChI=1S/C21H24N4O/c1-15(18-13-7-9-16-8-5-6-12-19(16)18)22-21(26)20-14-25(24-23-20)17-10-3-2-4-11-17/h5-9,12-15,17H,2-4,10-11H2,1H3,(H,22,26)
• InChIKey: DLTIELLVAGRZLT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.790273
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.410192
• LogD (pH = 7.4): 4.4101763
• Log P: 4.410192
• 摩尔折射率: 113.4173 cm^3
• 极化性: 40.132965 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: 4.2
• LOG S: -6.31
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4