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

• ChemBase编号: 382367
• 分子式: C12H14N4O5S
• 平均质量: 326.32836
• 单一同位素质量: 326.06849057
• SMILES: n1(c(n[nH]c1=O)CN(S(=O)(=O)C)C)c1cc2c(OCO2)cc1
• Canonical SMILES: O=c1[nH]nc(n1c1ccc2c(c1)OCO2)CN(S(=O)(=O)C)C
• InChI: InChI=1S/C12H14N4O5S/c1-15(22(2,18)19)6-11-13-14-12(17)16(11)8-3-4-9-10(5-8)21-7-20-9/h3-5H,6-7H2,1-2H3,(H,14,17)
• InChIKey: AHZFSSHLJKYQRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.989791
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.4416888
• LogD (pH = 7.4): -0.45174718
• Log P: -0.4415588
• 摩尔折射率: 74.908 cm^3
• 极化性: 29.846798 Å^3
• 极化表面积: 100.54 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: 6
• 质子供体: 1
• Log P: -0.17
• LOG S: -2.74
• 极化表面积: 106.52 Å^2
• 可自由旋转的化学键: 3