N-cyclohexyl-N-methyl-1-(2-phenylethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 550910
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: c1(nnn(c1)CCc1ccccc1)C(=O)N(C1CCCCC1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)CCc1ccccc1)C1CCCCC1
• InChI: InChI=1S/C18H24N4O/c1-21(16-10-6-3-7-11-16)18(23)17-14-22(20-19-17)13-12-15-8-4-2-5-9-15/h2,4-5,8-9,14,16H,3,6-7,10-13H2,1H3
• InChIKey: HZUZBDGNPSKBOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-N-methyl-1-(2-phenylethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-cyclohexyl-N-methyl-1-(2-phenylethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-cyclohexyl-N-methyl-1-(2-phenylethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5164776
• LogD (pH = 7.4): 3.5164776
• Log P: 3.5164776
• 摩尔折射率: 102.2 cm^3
• 极化性: 34.383434 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 2.52
• LOG S: -4.52
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5