4-[3-(ethanesulfonyl)phenyl]-1-methyl-1H-pyrazole

• ChemBase ID: 417444
• Molecular Formular: C12H14N2O2S
• Molecular Mass: 250.31676
• Monoisotopic Mass: 250.0775987
• SMILES: S(=O)(=O)(c1cc(c2cn(nc2)C)ccc1)CC
• Canonical SMILES: CCS(=O)(=O)c1cccc(c1)c1cnn(c1)C
• InChI: InChI=1S/C12H14N2O2S/c1-3-17(15,16)12-6-4-5-10(7-12)11-8-13-14(2)9-11/h4-9H,3H2,1-2H3
• InChIKey: ISFNOUSWECLKMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(ethanesulfonyl)phenyl]-1-methyl-1H-pyrazole
• IUPAC Traditional name: 4-[3-(ethanesulfonyl)phenyl]-1-methylpyrazole
• Synonyms: 4-[3-(ethylsulfonyl)phenyl]-1-methyl-1H-pyrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3975772
• LogD (pH = 7.4): 1.3976362
• Log P: 1.397637
• Molar Refractivity: 78.7668 cm^3
• Polarizability: 27.662642 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.94
• LOG S: -1.83
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 3