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

• ChemBase编号: 848517
• 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)NCCc1cc2c(cc1)cccc2
• Canonical SMILES: O=C(c1nnn(c1)C1CCCCC1)NCCc1ccc2c(c1)cccc2
• InChI: InChI=1S/C21H24N4O/c26-21(20-15-25(24-23-20)19-8-2-1-3-9-19)22-13-12-16-10-11-17-6-4-5-7-18(17)14-16/h4-7,10-11,14-15,19H,1-3,8-9,12-13H2,(H,22,26)
• InChIKey: HACNPCFXHDCYIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.721188
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.282278
• LogD (pH = 7.4): 4.28226
• Log P: 4.2822785
• 摩尔折射率: 113.7535 cm^3
• 极化性: 40.134502 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: 4.02
• LOG S: -6.55
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5