3-{3-[5-(ethanesulfonyl)thiophen-2-yl]phenyl}-1H-pyrazole

• ChemBase ID: 727298
• Molecular Formular: C15H14N2O2S2
• Molecular Mass: 318.41386
• Monoisotopic Mass: 318.0496697
• SMILES: c1(S(=O)(=O)CC)sc(cc1)c1cc(c2n[nH]cc2)ccc1
• Canonical SMILES: CCS(=O)(=O)c1ccc(s1)c1cccc(c1)c1cc[nH]n1
• InChI: InChI=1S/C15H14N2O2S2/c1-2-21(18,19)15-7-6-14(20-15)12-5-3-4-11(10-12)13-8-9-16-17-13/h3-10H,2H2,1H3,(H,16,17)
• InChIKey: VTCXHHHRRNOTNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[5-(ethanesulfonyl)thiophen-2-yl]phenyl}-1H-pyrazole
• IUPAC Traditional name: 3-{3-[5-(ethanesulfonyl)thiophen-2-yl]phenyl}-1H-pyrazole
• Synonyms: 3-{3-[5-(ethylsulfonyl)-2-thienyl]phenyl}-1H-pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.807267
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2500122
• LogD (pH = 7.4): 3.2501783
• Log P: 3.2501805
• Molar Refractivity: 84.3648 cm^3
• Polarizability: 35.54544 Å^3
• Polar Surface Area: 62.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.17
• LOG S: -4.23
• Polar Surface Area: 62.82 Å^2
• Rotatable Bonds: 4