2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-[2-(methylsulfamoyl)ethyl]acetamide

• ChemBase编号: 723711
• 分子式: C16H22N4O3S
• 平均质量: 350.43588
• 单一同位素质量: 350.14126158
• SMILES: n1(nc(c(c1C)CC(=O)NCCS(=O)(=O)NC)C)c1ccccc1
• Canonical SMILES: CNS(=O)(=O)CCNC(=O)Cc1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C16H22N4O3S/c1-12-15(11-16(21)18-9-10-24(22,23)17-3)13(2)20(19-12)14-7-5-4-6-8-14/h4-8,17H,9-11H2,1-3H3,(H,18,21)
• InChIKey: KEMMQFLSBNQIDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-[2-(methylsulfamoyl)ethyl]acetamide
• IUPAC传统名: 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(methylsulfamoyl)ethyl]acetamide
• 别名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-{2-[(methylamino)sulfonyl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 11.693075
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.112666376
• LogD (pH = 7.4): 0.11353742
• Log P: 0.11356838
• 摩尔折射率: 93.3058 cm^3
• 极化性: 36.670914 Å^3
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.5
• LOG S: -2.18
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 6