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

• ChemBase ID: 787578
• Molecular Formular: C17H17N3O5S
• Molecular Mass: 375.39898
• Monoisotopic Mass: 375.08889166
• SMILES: S(=O)(=O)(c1cc(n2nc(cc2)c2occc2)cc(C(=O)O)c1)NC(C)C
• Canonical SMILES: CC(NS(=O)(=O)c1cc(cc(c1)C(=O)O)n1ccc(n1)c1ccco1)C
• InChI: InChI=1S/C17H17N3O5S/c1-11(2)19-26(23,24)14-9-12(17(21)22)8-13(10-14)20-6-5-15(18-20)16-4-3-7-25-16/h3-11,19H,1-2H3,(H,21,22)
• InChIKey: AGWBLEJSQXBAOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6096323
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.52673066
• LogD (pH = 7.4): -0.9273654
• Log P: 2.4130595
• Molar Refractivity: 95.053 cm^3
• Polarizability: 38.38142 Å^3
• Polar Surface Area: 114.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.04
• LOG S: -4.53
• Polar Surface Area: 114.43 Å^2
• Rotatable Bonds: 5