N-[2-(1-cyclohexyl-3-methyl-1H-1,2,4-triazol-5-yl)ethyl]-N-methylmethanesulfonamide

• ChemBase编号: 446282
• 分子式: C13H24N4O2S
• 平均质量: 300.42026
• 单一同位素质量: 300.16199703
• SMILES: n1(c(nc(n1)C)CCN(S(=O)(=O)C)C)C1CCCCC1
• Canonical SMILES: CN(S(=O)(=O)C)CCc1nc(nn1C1CCCCC1)C
• InChI: InChI=1S/C13H24N4O2S/c1-11-14-13(9-10-16(2)20(3,18)19)17(15-11)12-7-5-4-6-8-12/h12H,4-10H2,1-3H3
• InChIKey: PDXBTYOHAYTIFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-cyclohexyl-3-methyl-1H-1,2,4-triazol-5-yl)ethyl]-N-methylmethanesulfonamide
• IUPAC传统名: N-[2-(2-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)ethyl]-N-methylmethanesulfonamide
• 别名: N-[2-(1-cyclohexyl-3-methyl-1H-1,2,4-triazol-5-yl)ethyl]-N-methylmethanesulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1125615
• LogD (pH = 7.4): 1.1126359
• Log P: 1.1126368
• 摩尔折射率: 90.2154 cm^3
• 极化性: 30.97683 Å^3
• 极化表面积: 68.09 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: 0
• Log P: 1.62
• LOG S: -2.77
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 4