1-[3-(oxan-4-yl)-1-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]ethan-1-ol

• ChemBase ID: 644634
• Molecular Formular: C17H23N3O2
• Molecular Mass: 301.38342
• Monoisotopic Mass: 301.17902699
• SMILES: n1c(n(nc1C1CCOCC1)CCc1ccccc1)C(O)C
• Canonical SMILES: CC(c1nc(nn1CCc1ccccc1)C1CCOCC1)O
• InChI: InChI=1S/C17H23N3O2/c1-13(21)17-18-16(15-8-11-22-12-9-15)19-20(17)10-7-14-5-3-2-4-6-14/h2-6,13,15,21H,7-12H2,1H3
• InChIKey: FXAWROAWCVVXON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(oxan-4-yl)-1-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]ethan-1-ol
• IUPAC Traditional name: 1-[5-(oxan-4-yl)-2-(2-phenylethyl)-1,2,4-triazol-3-yl]ethanol
• Synonyms: 1-[1-(2-phenylethyl)-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-5-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.707979
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4195867
• LogD (pH = 7.4): 2.4195983
• Log P: 2.4195988
• Molar Refractivity: 97.515 cm^3
• Polarizability: 32.766342 Å^3
• Polar Surface Area: 60.17 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: 1.55
• LOG S: -2.72
• Polar Surface Area: 60.17 Å^2
• Rotatable Bonds: 5