5-(oxolan-3-yl)-3-(2-phenylethyl)-1H-1,2,4-triazole

• ChemBase ID: 694837
• Molecular Formular: C14H17N3O
• Molecular Mass: 243.30428
• Monoisotopic Mass: 243.13716218
• SMILES: n1c([nH]nc1CCc1ccccc1)C1COCC1
• Canonical SMILES: C1OCC(C1)c1[nH]nc(n1)CCc1ccccc1
• InChI: InChI=1S/C14H17N3O/c1-2-4-11(5-3-1)6-7-13-15-14(17-16-13)12-8-9-18-10-12/h1-5,12H,6-10H2,(H,15,16,17)
• InChIKey: PFVOADLLTXRQRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.009417
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.613532
• LogD (pH = 7.4): 2.6128411
• Log P: 2.6138816
• Molar Refractivity: 71.3032 cm^3
• Polarizability: 26.622818 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.65
• LOG S: -2.38
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 4