5-[3-(benzyloxy)propyl]-3-(oxan-4-yl)-1H-1,2,4-triazole

• ChemBase ID: 634354
• Molecular Formular: C17H23N3O2
• Molecular Mass: 301.38342
• Monoisotopic Mass: 301.17902699
• SMILES: n1c(n[nH]c1CCCOCc1ccccc1)C1CCOCC1
• Canonical SMILES: C(OCc1ccccc1)CCc1[nH]nc(n1)C1CCOCC1
• InChI: InChI=1S/C17H23N3O2/c1-2-5-14(6-3-1)13-22-10-4-7-16-18-17(20-19-16)15-8-11-21-12-9-15/h1-3,5-6,15H,4,7-13H2,(H,18,19,20)
• InChIKey: FBCRCHUSHMMGIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(benzyloxy)propyl]-3-(oxan-4-yl)-1H-1,2,4-triazole
• IUPAC Traditional name: 3-[3-(benzyloxy)propyl]-5-(oxan-4-yl)-2H-1,2,4-triazole
• Synonyms: 5-[3-(benzyloxy)propyl]-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.278338
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6225243
• LogD (pH = 7.4): 2.6226094
• Log P: 2.6231756
• Molar Refractivity: 87.2557 cm^3
• Polarizability: 32.915104 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.95
• LOG S: -3.06
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 7