3-[3-(3,4-difluorophenyl)phenyl]-1H-pyrazole

• ChemBase ID: 522471
• Molecular Formular: C15H10F2N2
• Molecular Mass: 256.2501064
• Monoisotopic Mass: 256.08120477
• SMILES: n1c(c2cc(c3cc(c(cc3)F)F)ccc2)cc[nH]1
• Canonical SMILES: Fc1ccc(cc1F)c1cccc(c1)c1n[nH]cc1
• InChI: InChI=1S/C15H10F2N2/c16-13-5-4-11(9-14(13)17)10-2-1-3-12(8-10)15-6-7-18-19-15/h1-9H,(H,18,19)
• InChIKey: KWKGYBWOSPWFDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(3,4-difluorophenyl)phenyl]-1H-pyrazole
• IUPAC Traditional name: 3-[3-(3,4-difluorophenyl)phenyl]-1H-pyrazole
• Synonyms: 3-(3',4'-difluoro-3-biphenylyl)-1H-pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.81176
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.2429643
• LogD (pH = 7.4): 4.2431326
• Log P: 4.2431345
• Molar Refractivity: 70.0786 cm^3
• Polarizability: 28.32772 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 1
• Log P: 4.44
• LOG S: -4.86
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 2