1-{3-[4-(difluoromethoxy)phenyl]phenyl}-1H-pyrazole

• ChemBase ID: 449980
• Molecular Formular: C16H12F2N2O
• Molecular Mass: 286.2760864
• Monoisotopic Mass: 286.09176945
• SMILES: n1(nccc1)c1cc(c2ccc(OC(F)F)cc2)ccc1
• Canonical SMILES: FC(Oc1ccc(cc1)c1cccc(c1)n1cccn1)F
• InChI: InChI=1S/C16H12F2N2O/c17-16(18)21-15-7-5-12(6-8-15)13-3-1-4-14(11-13)20-10-2-9-19-20/h1-11,16H
• InChIKey: VZTYNNBIXVPFSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[4-(difluoromethoxy)phenyl]phenyl}-1H-pyrazole
• IUPAC Traditional name: 1-{3-[4-(difluoromethoxy)phenyl]phenyl}pyrazole
• Synonyms: 1-[4'-(difluoromethoxy)biphenyl-3-yl]-1H-pyrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.4753194
• LogD (pH = 7.4): 4.475376
• Log P: 4.4753766
• Molar Refractivity: 76.028 cm^3
• Polarizability: 30.226715 Å^3
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.87
• LOG S: -4.59
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 4