2-[4-(4-methanesulfonylphenyl)-1H-pyrazol-1-yl]propanoic acid

• ChemBase ID: 692489
• Molecular Formular: C13H14N2O4S
• Molecular Mass: 294.32626
• Monoisotopic Mass: 294.06742794
• SMILES: n1(ncc(c1)c1ccc(S(=O)(=O)C)cc1)C(C(=O)O)C
• Canonical SMILES: CC(n1ncc(c1)c1ccc(cc1)S(=O)(=O)C)C(=O)O
• InChI: InChI=1S/C13H14N2O4S/c1-9(13(16)17)15-8-11(7-14-15)10-3-5-12(6-4-10)20(2,18)19/h3-9H,1-2H3,(H,16,17)
• InChIKey: IXHZYNYODMBSBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-methanesulfonylphenyl)-1H-pyrazol-1-yl]propanoic acid
• IUPAC Traditional name: 2-[4-(4-methanesulfonylphenyl)pyrazol-1-yl]propanoic acid
• Synonyms: 2-{4-[4-(methylsulfonyl)phenyl]-1H-pyrazol-1-yl}propanoic acid

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 89.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.373479
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1876831
• LogD (pH = 7.4): -2.476608
• Log P: 0.79809064
• Molar Refractivity: 84.6797 cm^3
• Polarizability: 30.118168 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 89.26 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1
• Log P: 0.28
• LOG S: -1.19