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

• ChemBase ID: 354717
• Molecular Formular: C16H19N3O4S
• Molecular Mass: 349.40476
• Monoisotopic Mass: 349.1096271
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c2n[nH]cc2)c1)NC1CCCCC1
• Canonical SMILES: OC(=O)c1cc(cc(c1)S(=O)(=O)NC1CCCCC1)c1cc[nH]n1
• InChI: InChI=1S/C16H19N3O4S/c20-16(21)12-8-11(15-6-7-17-18-15)9-14(10-12)24(22,23)19-13-4-2-1-3-5-13/h6-10,13,19H,1-5H2,(H,17,18)(H,20,21)
• InChIKey: ZNZPVZSZWBOFRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.628948
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.71860474
• LogD (pH = 7.4): -0.74065083
• Log P: 2.4616342
• Molar Refractivity: 89.8346 cm^3
• Polarizability: 36.02611 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: 3.3
• LOG S: -4.57
• Polar Surface Area: 112.15 Å^2
• Rotatable Bonds: 4