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

• ChemBase编号: 567535
• 分子式: C7H14N4O3S
• 平均质量: 234.27606
• 单一同位素质量: 234.07866133
• SMILES: c1(n(c(=O)[nH]n1)CC)CN(S(=O)(=O)C)C
• Canonical SMILES: CCn1c(n[nH]c1=O)CN(S(=O)(=O)C)C
• InChI: InChI=1S/C7H14N4O3S/c1-4-11-6(8-9-7(11)12)5-10(2)15(3,13)14/h4-5H2,1-3H3,(H,9,12)
• InChIKey: YWDNEFXFQABPIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.868985
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3659599
• LogD (pH = 7.4): -1.3673044
• Log P: -1.3659427
• 摩尔折射率: 54.1121 cm^3
• 极化性: 21.458944 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: -0.96
• LOG S: -1.4
• 极化表面积: 88.06 Å^2
• 可自由旋转的化学键: 3