4-{[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}morpholine

• ChemBase ID: 860722
• Molecular Formular: C21H22FN3O
• Molecular Mass: 351.4172832
• Monoisotopic Mass: 351.17469056
• SMILES: c1(c(nn(c1)c1ccc(cc1)C)c1ccc(cc1)F)CN1CCOCC1
• Canonical SMILES: Cc1ccc(cc1)n1nc(c(c1)CN1CCOCC1)c1ccc(cc1)F
• InChI: InChI=1S/C21H22FN3O/c1-16-2-8-20(9-3-16)25-15-18(14-24-10-12-26-13-11-24)21(23-25)17-4-6-19(22)7-5-17/h2-9,15H,10-14H2,1H3
• InChIKey: JHGFOTUOCOUMSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}morpholine
• IUPAC Traditional name: 4-{[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl}morpholine
• Synonyms: 4-{[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2458727
• LogD (pH = 7.4): 4.3920226
• Log P: 4.4711595
• Molar Refractivity: 102.0587 cm^3
• Polarizability: 40.48131 Å^3
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.43
• LOG S: -3.93
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 4