N-{[4-(3,4-dimethylphenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]methyl}-N-methylmethanesulfonamide

• ChemBase编号: 589462
• 分子式: C13H18N4O3S
• 平均质量: 310.37202
• 单一同位素质量: 310.10996146
• SMILES: n1(c(n[nH]c1=O)CN(S(=O)(=O)C)C)c1cc(c(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1C)n1c(n[nH]c1=O)CN(S(=O)(=O)C)C
• InChI: InChI=1S/C13H18N4O3S/c1-9-5-6-11(7-10(9)2)17-12(14-15-13(17)18)8-16(3)21(4,19)20/h5-7H,8H2,1-4H3,(H,15,18)
• InChIKey: VVVRUZZXGWCBNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(3,4-dimethylphenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]methyl}-N-methylmethanesulfonamide
• IUPAC传统名: N-{[4-(3,4-dimethylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl}-N-methylmethanesulfonamide
• 别名: N-{[4-(3,4-dimethylphenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]methyl}-N-methylmethanesulfonamide

理论计算性质

JChem

• Acid pKa: 8.990148
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9619206
• LogD (pH = 7.4): 0.9518704
• Log P: 0.9620505
• 摩尔折射率: 79.2235 cm^3
• 极化性: 30.772396 Å^3
• 极化表面积: 82.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.21
• LOG S: -2.5
• 极化表面积: 88.06 Å^2
• 可自由旋转的化学键: 3