N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}-2-methanesulfonylacetamide

• ChemBase编号: 771373
• 分子式: C14H17N3O3S2
• 平均质量: 339.43308
• 单一同位素质量: 339.07113342
• SMILES: c1(Sc2c(NC(=O)CS(=O)(=O)C)cccc2)c([nH]nc1C)C
• Canonical SMILES: O=C(CS(=O)(=O)C)Nc1ccccc1Sc1c(C)n[nH]c1C
• InChI: InChI=1S/C14H17N3O3S2/c1-9-14(10(2)17-16-9)21-12-7-5-4-6-11(12)15-13(18)8-22(3,19)20/h4-7H,8H2,1-3H3,(H,15,18)(H,16,17)
• InChIKey: SAJIRQYPHYIXRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}-2-methanesulfonylacetamide
• IUPAC传统名: N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}-2-methanesulfonylacetamide
• 别名: N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)thio]phenyl}-2-(methylsulfonyl)acetamide

理论计算性质

JChem

• Acid pKa: 9.152388
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.89038384
• LogD (pH = 7.4): 0.8841272
• Log P: 0.89174604
• 摩尔折射率: 90.7586 cm^3
• 极化性: 34.23757 Å^3
• 极化表面积: 91.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.87
• LOG S: -3.47
• 极化表面积: 91.92 Å^2
• 可自由旋转的化学键: 5