3-(cyclohexylsulfamoyl)-5-(1H-pyrazol-1-yl)benzoic acid

• ChemBase ID: 788763
• Molecular Formular: C16H19N3O4S
• Molecular Mass: 349.40476
• Monoisotopic Mass: 349.1096271
• SMILES: S(=O)(=O)(c1cc(n2nccc2)cc(C(=O)O)c1)NC1CCCCC1
• Canonical SMILES: OC(=O)c1cc(cc(c1)S(=O)(=O)NC1CCCCC1)n1cccn1
• InChI: InChI=1S/C16H19N3O4S/c20-16(21)12-9-14(19-8-4-7-17-19)11-15(10-12)24(22,23)18-13-5-2-1-3-6-13/h4,7-11,13,18H,1-3,5-6H2,(H,20,21)
• InChIKey: PEHSIQKUCFFSOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6143582
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.4594907
• LogD (pH = 7.4): -0.99470955
• Log P: 2.3456247
• Molar Refractivity: 89.7447 cm^3
• Polarizability: 35.370033 Å^3
• Polar Surface Area: 101.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.01
• LOG S: -4.32
• Polar Surface Area: 101.29 Å^2
• Rotatable Bonds: 4