4-[5-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]benzamide

• ChemBase ID: 545024
• Molecular Formular: C16H17F3N4O2
• Molecular Mass: 354.3269896
• Monoisotopic Mass: 354.13036046
• SMILES: n1c(n(nc1c1ccc(C(=O)N)cc1)CC(F)(F)F)C1CCOCC1
• Canonical SMILES: NC(=O)c1ccc(cc1)c1nn(c(n1)C1CCOCC1)CC(F)(F)F
• InChI: InChI=1S/C16H17F3N4O2/c17-16(18,19)9-23-15(12-5-7-25-8-6-12)21-14(22-23)11-3-1-10(2-4-11)13(20)24/h1-4,12H,5-9H2,(H2,20,24)
• InChIKey: OFLJHHHWCOJBRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]benzamide
• IUPAC Traditional name: 4-[5-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]benzamide
• Synonyms: 4-[5-(tetrahydro-2H-pyran-4-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.9124775
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2655826
• LogD (pH = 7.4): 2.2656333
• Log P: 2.265634
• Molar Refractivity: 107.2665 cm^3
• Polarizability: 31.423525 Å^3
• Polar Surface Area: 83.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.25
• LOG S: -3.71
• Polar Surface Area: 83.03 Å^2
• Rotatable Bonds: 5