4-{[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl}morpholine

• ChemBase ID: 488471
• Molecular Formular: C19H20FN3O2
• Molecular Mass: 341.3794032
• Monoisotopic Mass: 341.15395512
• SMILES: c1(c(nn(c1)c1cc(F)ccc1)c1oc(cc1)C)CN1CCOCC1
• Canonical SMILES: Fc1cccc(c1)n1cc(c(n1)c1ccc(o1)C)CN1CCOCC1
• InChI: InChI=1S/C19H20FN3O2/c1-14-5-6-18(25-14)19-15(12-22-7-9-24-10-8-22)13-23(21-19)17-4-2-3-16(20)11-17/h2-6,11,13H,7-10,12H2,1H3
• InChIKey: MVTMYGDRAIRUMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl}morpholine
• IUPAC Traditional name: 4-{[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl}morpholine
• Synonyms: 4-{[1-(3-fluorophenyl)-3-(5-methyl-2-furyl)-1H-pyrazol-4-yl]methyl}morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2777276
• LogD (pH = 7.4): 3.1772423
• Log P: 3.2175462
• Molar Refractivity: 94.5581 cm^3
• Polarizability: 37.3397 Å^3
• Polar Surface Area: 43.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.97
• LOG S: -3.54
• Polar Surface Area: 43.43 Å^2
• Rotatable Bonds: 4