4-[5-(ethanesulfonyl)thiophen-2-yl]-1-methyl-1H-pyrazole

• ChemBase ID: 330438
• Molecular Formular: C10H12N2O2S2
• Molecular Mass: 256.34448
• Monoisotopic Mass: 256.03401963
• SMILES: c1(S(=O)(=O)CC)sc(c2cn(nc2)C)cc1
• Canonical SMILES: CCS(=O)(=O)c1ccc(s1)c1cnn(c1)C
• InChI: InChI=1S/C10H12N2O2S2/c1-3-16(13,14)10-5-4-9(15-10)8-6-11-12(2)7-8/h4-7H,3H2,1-2H3
• InChIKey: VDNFSVKCXQFRSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(ethanesulfonyl)thiophen-2-yl]-1-methyl-1H-pyrazole
• IUPAC Traditional name: 4-[5-(ethanesulfonyl)thiophen-2-yl]-1-methylpyrazole
• Synonyms: 4-[5-(ethylsulfonyl)-2-thienyl]-1-methyl-1H-pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.94728
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3407366
• LogD (pH = 7.4): 1.3407804
• Log P: 1.340781
• Molar Refractivity: 74.8166 cm^3
• Polarizability: 26.37533 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: 1.14
• LOG S: -2.04
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 3