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

• ChemBase ID: 494915
• Molecular Formular: C16H19N3O4S
• Molecular Mass: 349.40476
• Monoisotopic Mass: 349.1096271
• SMILES: S(=O)(=O)(c1cc(c2c[nH]nc2)cc(C(=O)O)c1)NC1CCCCC1
• Canonical SMILES: OC(=O)c1cc(cc(c1)S(=O)(=O)NC1CCCCC1)c1cn[nH]c1
• InChI: InChI=1S/C16H19N3O4S/c20-16(21)12-6-11(13-9-17-18-10-13)7-15(8-12)24(22,23)19-14-4-2-1-3-5-14/h6-10,14,19H,1-5H2,(H,17,18)(H,20,21)
• InChIKey: PZRNTWSWXHGRSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(cyclohexylsulfamoyl)-5-(1H-pyrazol-4-yl)benzoic acid
• IUPAC Traditional name: 3-(cyclohexylsulfamoyl)-5-(1H-pyrazol-4-yl)benzoic acid
• Synonyms: 3-[(cyclohexylamino)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): 0.3677686
• LogD (pH = 7.4): -1.1130515
• Log P: 2.0989032
• Molar Refractivity: 90.2066 cm^3
• Polarizability: 36.026585 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: 3.35
• LOG S: -4.61
• Polar Surface Area: 112.15 Å^2
• Rotatable Bonds: 4