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

• ChemBase ID: 835424
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: n1c(n(nc1C1CCOCC1)CCc1ccccc1)C1COCC1
• Canonical SMILES: O1CCC(CC1)c1nn(c(n1)C1COCC1)CCc1ccccc1
• InChI: InChI=1S/C19H25N3O2/c1-2-4-15(5-3-1)6-10-22-19(17-9-13-24-14-17)20-18(21-22)16-7-11-23-12-8-16/h1-5,16-17H,6-14H2
• InChIKey: CVXGXVXROVKRTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7273176
• LogD (pH = 7.4): 2.727502
• Log P: 2.7275043
• Molar Refractivity: 105.3146 cm^3
• Polarizability: 35.71578 Å^3
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.77
• LOG S: -3.1
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 5