1-{4-fluoro-2-[3-(1H-pyrazol-3-yl)phenyl]phenyl}ethan-1-one

• ChemBase ID: 321434
• Molecular Formular: C17H13FN2O
• Molecular Mass: 280.2963232
• Monoisotopic Mass: 280.10119127
• SMILES: c1(c(ccc(c1)F)C(=O)C)c1cc(c2n[nH]cc2)ccc1
• Canonical SMILES: Fc1ccc(c(c1)c1cccc(c1)c1cc[nH]n1)C(=O)C
• InChI: InChI=1S/C17H13FN2O/c1-11(21)15-6-5-14(18)10-16(15)12-3-2-4-13(9-12)17-7-8-19-20-17/h2-10H,1H3,(H,19,20)
• InChIKey: DMLFFYAZCLUDCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-fluoro-2-[3-(1H-pyrazol-3-yl)phenyl]phenyl}ethan-1-one
• IUPAC Traditional name: 1-{4-fluoro-2-[3-(1H-pyrazol-3-yl)phenyl]phenyl}ethanone
• Synonyms: 1-[5-fluoro-3'-(1H-pyrazol-3-yl)-2-biphenylyl]ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.782367
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6579103
• LogD (pH = 7.4): 3.6580782
• Log P: 3.6580803
• Molar Refractivity: 80.265 cm^3
• Polarizability: 32.45277 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.88
• LOG S: -4.56
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 3