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

• ChemBase ID: 863260
• Molecular Formular: C23H26FN3O
• Molecular Mass: 379.4704432
• Monoisotopic Mass: 379.20599069
• SMILES: c1(c(nn(c1)c1ccc(cc1)C)c1ccc(cc1)F)CN1CC(OCC1)(C)C
• Canonical SMILES: Cc1ccc(cc1)n1nc(c(c1)CN1CCOC(C1)(C)C)c1ccc(cc1)F
• InChI: InChI=1S/C23H26FN3O/c1-17-4-10-21(11-5-17)27-15-19(14-26-12-13-28-23(2,3)16-26)22(25-27)18-6-8-20(24)9-7-18/h4-11,15H,12-14,16H2,1-3H3
• InChIKey: SVNPIWOPNXYPPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3412776
• LogD (pH = 7.4): 4.9010816
• Log P: 5.168311
• Molar Refractivity: 111.1157 cm^3
• Polarizability: 44.172516 Å^3
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.41
• LOG S: -4.72
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 4