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

• ChemBase编号: 378623
• 分子式: C15H20N4O3S
• 平均质量: 336.4093
• 单一同位素质量: 336.12561152
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)NCCS(=O)(=O)NC)cc1
• Canonical SMILES: CNS(=O)(=O)CCNC(=O)c1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C15H20N4O3S/c1-11-10-12(2)19(18-11)14-6-4-13(5-7-14)15(20)17-8-9-23(21,22)16-3/h4-7,10,16H,8-9H2,1-3H3,(H,17,20)
• InChIKey: CHFRFDSAQHDZTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.692235
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.132088
• LogD (pH = 7.4): 0.1333668
• Log P: 0.133403
• 摩尔折射率: 89.2544 cm^3
• 极化性: 34.625732 Å^3
• 极化表面积: 93.09 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: 0.82
• LOG S: -2.35
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 5