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

• ChemBase编号: 825018
• 分子式: C12H16N4O4S
• 平均质量: 312.34484
• 单一同位素质量: 312.08922601
• SMILES: n1(c(n[nH]c1=O)CN(S(=O)(=O)C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1c(n[nH]c1=O)CN(S(=O)(=O)C)C
• InChI: InChI=1S/C12H16N4O4S/c1-15(21(3,18)19)8-11-13-14-12(17)16(11)9-6-4-5-7-10(9)20-2/h4-7H,8H2,1-3H3,(H,14,17)
• InChIKey: NDTRYQUXAGQVHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.982988
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.22259559
• LogD (pH = 7.4): -0.23281056
• Log P: -0.22246353
• 摩尔折射率: 75.6043 cm^3
• 极化性: 29.818256 Å^3
• 极化表面积: 91.31 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: 5
• 质子供体: 1
• Log P: 0.18
• LOG S: -2.94
• 极化表面积: 97.29 Å^2
• 可自由旋转的化学键: 4