4-{[3-(pyridin-4-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]methyl}morpholine

• ChemBase ID: 539675
• Molecular Formular: C14H16F3N5O
• Molecular Mass: 327.3049496
• Monoisotopic Mass: 327.13069482
• SMILES: n1c(n(nc1c1ccncc1)CC(F)(F)F)CN1CCOCC1
• Canonical SMILES: FC(Cn1nc(nc1CN1CCOCC1)c1ccncc1)(F)F
• InChI: InChI=1S/C14H16F3N5O/c15-14(16,17)10-22-12(9-21-5-7-23-8-6-21)19-13(20-22)11-1-3-18-4-2-11/h1-4H,5-10H2
• InChIKey: VWSDXRNUZDSQSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(pyridin-4-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]methyl}morpholine
• IUPAC Traditional name: 4-{[5-(pyridin-4-yl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl}morpholine
• Synonyms: 4-{[3-pyridin-4-yl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]methyl}morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5270994
• LogD (pH = 7.4): 1.547449
• Log P: 1.5477142
• Molar Refractivity: 99.784 cm^3
• Polarizability: 29.256058 Å^3
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.8
• LOG S: -2.12
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 5