5-[4-(1H-pyrazol-1-yl)phenyl]-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase ID: 694269
• Molecular Formular: C13H12N2O2S
• Molecular Mass: 260.31158
• Monoisotopic Mass: 260.06194863
• SMILES: S1(=O)(=O)C(=CCC1)c1ccc(n2nccc2)cc1
• Canonical SMILES: O=S1(=O)CCC=C1c1ccc(cc1)n1cccn1
• InChI: InChI=1S/C13H12N2O2S/c16-18(17)10-1-3-13(18)11-4-6-12(7-5-11)15-9-2-8-14-15/h2-9H,1,10H2
• InChIKey: RKJLQYWQAUVNBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(1H-pyrazol-1-yl)phenyl]-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC Traditional name: 2-[4-(pyrazol-1-yl)phenyl]-4,5-dihydro-1λ^6-thiophene-1,1-dione
• Synonyms: 1-[4-(1,1-dioxido-4,5-dihydro-2-thienyl)phenyl]-1H-pyrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2513275
• LogD (pH = 7.4): 1.251384
• Log P: 1.2513847
• Molar Refractivity: 71.8799 cm^3
• Polarizability: 28.033516 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.86
• LOG S: -1.84
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 2