N-methyl-N-[4-(1-methyl-1H-1,2,4-triazol-5-yl)phenyl]methanesulfonamide

• ChemBase编号: 452266
• 分子式: C11H14N4O2S
• 平均质量: 266.31946
• 单一同位素质量: 266.08374671
• SMILES: S(=O)(=O)(N(c1ccc(c2ncnn2C)cc1)C)C
• Canonical SMILES: Cn1ncnc1c1ccc(cc1)N(S(=O)(=O)C)C
• InChI: InChI=1S/C11H14N4O2S/c1-14-11(12-8-13-14)9-4-6-10(7-5-9)15(2)18(3,16)17/h4-8H,1-3H3
• InChIKey: WRSLAXQPCNRYDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3360571
• LogD (pH = 7.4): 0.3361703
• Log P: 0.33617172
• 摩尔折射率: 90.817 cm^3
• 极化性: 27.285145 Å^3
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.69
• LOG S: -1.73
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 2