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

• ChemBase ID: 497973
• Molecular Formular: C15H19N3O
• Molecular Mass: 257.33086
• Monoisotopic Mass: 257.15281224
• SMILES: n1c([nH]nc1CCc1ccccc1)C1OCCCC1
• Canonical SMILES: C1CCC(OC1)c1[nH]nc(n1)CCc1ccccc1
• InChI: InChI=1S/C15H19N3O/c1-2-6-12(7-3-1)9-10-14-16-15(18-17-14)13-8-4-5-11-19-13/h1-3,6-7,13H,4-5,8-11H2,(H,16,17,18)
• InChIKey: NGZBWTSCWXJSHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.5392656
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3205235
• LogD (pH = 7.4): 3.0962002
• Log P: 3.3243835
• Molar Refractivity: 75.6482 cm^3
• Polarizability: 28.541103 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: 2.31
• LOG S: -3.05
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 4