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

• ChemBase ID: 379444
• Molecular Formular: C19H19N3O4S
• Molecular Mass: 385.43686
• Monoisotopic Mass: 385.1096271
• SMILES: S(=O)(=O)(c1cc(n2nc(cc2)c2ccccc2)cc(C(=O)O)c1)NC(C)C
• Canonical SMILES: CC(NS(=O)(=O)c1cc(cc(c1)C(=O)O)n1ccc(n1)c1ccccc1)C
• InChI: InChI=1S/C19H19N3O4S/c1-13(2)21-27(25,26)17-11-15(19(23)24)10-16(12-17)22-9-8-18(20-22)14-6-4-3-5-7-14/h3-13,21H,1-2H3,(H,23,24)
• InChIKey: PTDHFCCJDKFWEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6138027
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4667584
• LogD (pH = 7.4): 0.01250889
• Log P: 3.3528128
• Molar Refractivity: 102.6621 cm^3
• Polarizability: 41.47244 Å^3
• Polar Surface Area: 101.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.73
• LOG S: -5.2
• Polar Surface Area: 101.29 Å^2
• Rotatable Bonds: 5