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

• ChemBase ID: 633206
• Molecular Formular: C16H21N3O2
• Molecular Mass: 287.35684
• Monoisotopic Mass: 287.16337693
• SMILES: n1c(n[nH]c1CCCOCc1ccccc1)C1COCC1
• Canonical SMILES: C(OCc1ccccc1)CCc1[nH]nc(n1)C1COCC1
• InChI: InChI=1S/C16H21N3O2/c1-2-5-13(6-3-1)11-20-9-4-7-15-17-16(19-18-15)14-8-10-21-12-14/h1-3,5-6,14H,4,7-12H2,(H,17,18,19)
• InChIKey: AVZVHYJZQQSPRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 1.56
• LOG S: -2.63
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 1

JChem

• Molar Refractivity: 82.5007 cm^3
• Polarizability: 31.075228 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 9.748922
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.348304
• LogD (pH = 7.4): 2.3469834
• Log P: 2.348876