3-(2-hydroxyphenyl)-N-[2-(methylsulfamoyl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 520499
• 分子式: C13H16N4O4S
• 平均质量: 324.35554
• 单一同位素质量: 324.08922601
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NCCS(=O)(=O)NC
• Canonical SMILES: CNS(=O)(=O)CCNC(=O)c1[nH]nc(c1)c1ccccc1O
• InChI: InChI=1S/C13H16N4O4S/c1-14-22(20,21)7-6-15-13(19)11-8-10(16-17-11)9-4-2-3-5-12(9)18/h2-5,8,14,18H,6-7H2,1H3,(H,15,19)(H,16,17)
• InChIKey: UZUFRNBZZVGRDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxyphenyl)-N-[2-(methylsulfamoyl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(2-hydroxyphenyl)-N-[2-(methylsulfamoyl)ethyl]-2H-pyrazole-3-carboxamide
• 别名: 3-(2-hydroxyphenyl)-N-{2-[(methylamino)sulfonyl]ethyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.815584
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.3298683
• LogD (pH = 7.4): -0.34585804
• Log P: -0.3296515
• 摩尔折射率: 81.4615 cm^3
• 极化性: 32.418835 Å^3
• 极化表面积: 124.18 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: 5
• 质子供体: 4
• Log P: -1.56
• LOG S: -0.96
• 极化表面积: 124.18 Å^2
• 可自由旋转的化学键: 5