3-(cyclopropylsulfamoyl)-5-(1H-pyrazol-4-yl)benzoic acid

• ChemBase ID: 627240
• Molecular Formular: C13H13N3O4S
• Molecular Mass: 307.32502
• Monoisotopic Mass: 307.06267691
• SMILES: S(=O)(=O)(c1cc(c2c[nH]nc2)cc(C(=O)O)c1)NC1CC1
• Canonical SMILES: OC(=O)c1cc(cc(c1)S(=O)(=O)NC1CC1)c1c[nH]nc1
• InChI: InChI=1S/C13H13N3O4S/c17-13(18)9-3-8(10-6-14-15-7-10)4-12(5-9)21(19,20)16-11-1-2-11/h3-7,11,16H,1-2H2,(H,14,15)(H,17,18)
• InChIKey: ZGVAIFOUIJDXDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(cyclopropylsulfamoyl)-5-(1H-pyrazol-4-yl)benzoic acid
• IUPAC Traditional name: 3-(cyclopropylsulfamoyl)-5-(1H-pyrazol-4-yl)benzoic acid
• Synonyms: 3-[(cyclopropylamino)sulfonyl]-5-(1H-pyrazol-4-yl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6597528
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.96593744
• LogD (pH = 7.4): -2.4467576
• Log P: 0.7651972
• Molar Refractivity: 76.4036 cm^3
• Polarizability: 30.525335 Å^3
• Polar Surface Area: 112.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.66
• LOG S: -2.86
• Polar Surface Area: 112.15 Å^2
• Rotatable Bonds: 4