5-[(benzyloxy)methyl]-3-(oxolan-3-yl)-1H-1,2,4-triazole

• ChemBase ID: 777181
• Molecular Formular: C14H17N3O2
• Molecular Mass: 259.30368
• Monoisotopic Mass: 259.1320768
• SMILES: n1c(n[nH]c1COCc1ccccc1)C1COCC1
• Canonical SMILES: C1OCC(C1)c1n[nH]c(n1)COCc1ccccc1
• InChI: InChI=1S/C14H17N3O2/c1-2-4-11(5-3-1)8-19-10-13-15-14(17-16-13)12-6-7-18-9-12/h1-5,12H,6-10H2,(H,15,16,17)
• InChIKey: DHZMVAJSOYVXPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(benzyloxy)methyl]-3-(oxolan-3-yl)-1H-1,2,4-triazole
• IUPAC Traditional name: 3-[(benzyloxy)methyl]-5-(oxolan-3-yl)-2H-1,2,4-triazole
• Synonyms: 5-[(benzyloxy)methyl]-3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.638529
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8834715
• LogD (pH = 7.4): 1.8601217
• Log P: 1.8837961
• Molar Refractivity: 73.0463 cm^3
• Polarizability: 27.473835 Å^3
• Polar Surface Area: 60.03 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: 1.35
• LOG S: -2.25
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 5