3-[(propan-2-yl)sulfamoyl]-5-(1H-pyrazol-1-yl)benzoic acid

• ChemBase ID: 479011
• Molecular Formular: C13H15N3O4S
• Molecular Mass: 309.3409
• Monoisotopic Mass: 309.07832698
• SMILES: S(=O)(=O)(c1cc(n2nccc2)cc(C(=O)O)c1)NC(C)C
• Canonical SMILES: CC(NS(=O)(=O)c1cc(cc(c1)n1cccn1)C(=O)O)C
• InChI: InChI=1S/C13H15N3O4S/c1-9(2)15-21(19,20)12-7-10(13(17)18)6-11(8-12)16-5-3-4-14-16/h3-9,15H,1-2H3,(H,17,18)
• InChIKey: LHVOVWXKHDMOJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(propan-2-yl)sulfamoyl]-5-(1H-pyrazol-1-yl)benzoic acid
• IUPAC Traditional name: 3-(isopropylsulfamoyl)-5-(pyrazol-1-yl)benzoic acid
• Synonyms: 3-[(isopropylamino)sulfonyl]-5-(1H-pyrazol-1-yl)benzoic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 101.29 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 2
• Log P: 1.82
• LOG S: -3.01

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.6143682
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.566384
• LogD (pH = 7.4): -2.0205898
• Log P: 1.3197371
• Molar Refractivity: 77.8979 cm^3
• Polarizability: 30.590725 Å^3
• Polar Surface Area: 101.29 Å^2