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

• ChemBase ID: 846040
• Molecular Formular: C14H15N3O6S
• Molecular Mass: 353.3504
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-carboxy-5-[(propan-2-yl)sulfamoyl]phenyl}-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-[3-carboxy-5-(isopropylsulfamoyl)phenyl]pyrazole-4-carboxylic acid
• Synonyms: 1-{3-carboxy-5-[(isopropylamino)sulfonyl]phenyl}-1H-pyrazole-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2003593
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -2.983149
• LogD (pH = 7.4): -5.761904
• Log P: 0.97731996
• Molar Refractivity: 85.1541 cm^3
• Polarizability: 33.032856 Å^3
• Polar Surface Area: 138.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: 1.92
• LOG S: -3.42
• Polar Surface Area: 138.59 Å^2
• Rotatable Bonds: 5