1-{3-carboxy-5-[(propan-2-yl)sulfamoyl]phenyl}-1H-pyrazole-4-carboxylic acid

• ChemBase编号: 846040
• 分子式: C14H15N3O6S
• 平均质量: 353.3504
• 单一同位素质量: 353.06815622
• SMILES: S(=O)(=O)(c1cc(n2ncc(c2)C(=O)O)cc(C(=O)O)c1)NC(C)C
• Canonical SMILES: CC(NS(=O)(=O)c1cc(cc(c1)n1ncc(c1)C(=O)O)C(=O)O)C
• InChI: InChI=1S/C14H15N3O6S/c1-8(2)16-24(22,23)12-4-9(13(18)19)3-11(5-12)17-7-10(6-15-17)14(20)21/h3-8,16H,1-2H3,(H,18,19)(H,20,21)
• InChIKey: WBZUCFSTNCPXNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-carboxy-5-[(propan-2-yl)sulfamoyl]phenyl}-1H-pyrazole-4-carboxylic acid
• IUPAC传统名: 1-[3-carboxy-5-(isopropylsulfamoyl)phenyl]pyrazole-4-carboxylic acid
• 别名: 1-{3-carboxy-5-[(isopropylamino)sulfonyl]phenyl}-1H-pyrazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2003593
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.983149
• LogD (pH = 7.4): -5.761904
• Log P: 0.97731996
• 摩尔折射率: 85.1541 cm^3
• 极化性: 33.032856 Å^3
• 极化表面积: 138.59 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: 7
• 质子供体: 3
• Log P: 1.92
• LOG S: -3.42
• 极化表面积: 138.59 Å^2
• 可自由旋转的化学键: 5