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

• ChemBase ID: 353350
• Molecular Formular: C23H26FN3O
• Molecular Mass: 379.4704432
• Monoisotopic Mass: 379.20599069
• SMILES: c1(c(nn(c1)c1cc(ccc1)C)c1cc(F)ccc1)CN1CC(OCC1)CC
• Canonical SMILES: CCC1OCCN(C1)Cc1cn(nc1c1cccc(c1)F)c1cccc(c1)C
• InChI: InChI=1S/C23H26FN3O/c1-3-22-16-26(10-11-28-22)14-19-15-27(21-9-4-6-17(2)12-21)25-23(19)18-7-5-8-20(24)13-18/h4-9,12-13,15,22H,3,10-11,14,16H2,1-2H3
• InChIKey: KEMWOKLUGFSQGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-4-{[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}morpholine
• IUPAC Traditional name: 2-ethyl-4-{[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl}morpholine
• Synonyms: 2-ethyl-4-{[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6930442
• LogD (pH = 7.4): 5.191647
• Log P: 5.410257
• Molar Refractivity: 111.0015 cm^3
• Polarizability: 44.17739 Å^3
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.49
• LOG S: -4.79
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 5