2-{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-1,2-oxazolidine

• ChemBase ID: 617395
• Molecular Formular: C20H20FN3O2
• Molecular Mass: 353.3901032
• Monoisotopic Mass: 353.15395512
• SMILES: c1(c(nn(c1)c1ccccc1)c1c(cc(cc1)OC)F)CN1OCCC1
• Canonical SMILES: COc1ccc(c(c1)F)c1nn(cc1CN1CCCO1)c1ccccc1
• InChI: InChI=1S/C20H20FN3O2/c1-25-17-8-9-18(19(21)12-17)20-15(13-23-10-5-11-26-23)14-24(22-20)16-6-3-2-4-7-16/h2-4,6-9,12,14H,5,10-11,13H2,1H3
• InChIKey: VAKJPVFXUPDVBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-1,2-oxazolidine
• IUPAC Traditional name: 2-{[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}-1,2-oxazolidine
• Synonyms: 2-{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}isoxazolidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5200431
• LogD (pH = 7.4): 3.520067
• Log P: 3.5200672
• Molar Refractivity: 98.2548 cm^3
• Polarizability: 39.3805 Å^3
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.57
• LOG S: -3.38
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 4