3-[1-(4-methanesulfonylphenyl)-3,5-dimethyl-1H-pyrazol-4-yl]propanoic acid

• ChemBase ID: 384094
• Molecular Formular: C15H18N2O4S
• Molecular Mass: 322.37942
• Monoisotopic Mass: 322.09872807
• SMILES: n1(nc(c(c1C)CCC(=O)O)C)c1ccc(S(=O)(=O)C)cc1
• Canonical SMILES: OC(=O)CCc1c(C)nn(c1C)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C15H18N2O4S/c1-10-14(8-9-15(18)19)11(2)17(16-10)12-4-6-13(7-5-12)22(3,20)21/h4-7H,8-9H2,1-3H3,(H,18,19)
• InChIKey: AZJIZWWVJCZICR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(4-methanesulfonylphenyl)-3,5-dimethyl-1H-pyrazol-4-yl]propanoic acid
• IUPAC Traditional name: 3-[1-(4-methanesulfonylphenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid
• Synonyms: 3-{3,5-dimethyl-1-[4-(methylsulfonyl)phenyl]-1H-pyrazol-4-yl}propanoic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 0.94
• LOG S: -1.96
• Polar Surface Area: 89.26 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1

JChem

• Molar Refractivity: 84.0731 cm^3
• Polarizability: 32.97393 Å^3
• Polar Surface Area: 89.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 4.1053963
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.15398623
• LogD (pH = 7.4): -1.8189238
• Log P: 1.0191247