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

• ChemBase编号: 669507
• 分子式: C12H15FN4O3S
• 平均质量: 314.3359032
• 单一同位素质量: 314.08488958
• SMILES: n1(c(n[nH]c1=O)CN(S(=O)(=O)C)C)c1cc(ccc1C)F
• Canonical SMILES: Fc1ccc(c(c1)n1c(n[nH]c1=O)CN(S(=O)(=O)C)C)C
• InChI: InChI=1S/C12H15FN4O3S/c1-8-4-5-9(13)6-10(8)17-11(14-15-12(17)18)7-16(2)21(3,19)20/h4-6H,7H2,1-3H3,(H,15,18)
• InChIKey: NRROKOPDGLJZNL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.988937
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.59120077
• LogD (pH = 7.4): 0.5811229
• Log P: 0.59133106
• 摩尔折射率: 74.3987 cm^3
• 极化性: 28.791056 Å^3
• 极化表面积: 82.08 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: 1
• Log P: 0.9
• LOG S: -2.26
• 极化表面积: 88.06 Å^2
• 可自由旋转的化学键: 3