1-(oxan-4-yl)-4-[2-(2-phenylethynyl)phenyl]-1H-1,2,3-triazole

• ChemBase ID: 525063
• Molecular Formular: C21H19N3O
• Molecular Mass: 329.39506
• Monoisotopic Mass: 329.15281224
• SMILES: n1nc(cn1C1CCOCC1)c1c(C#Cc2ccccc2)cccc1
• Canonical SMILES: O1CCC(CC1)n1nnc(c1)c1ccccc1C#Cc1ccccc1
• InChI: InChI=1S/C21H19N3O/c1-2-6-17(7-3-1)10-11-18-8-4-5-9-20(18)21-16-24(23-22-21)19-12-14-25-15-13-19/h1-9,16,19H,12-15H2
• InChIKey: ABURCVXOKHZUKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(oxan-4-yl)-4-[2-(2-phenylethynyl)phenyl]-1H-1,2,3-triazole
• IUPAC Traditional name: 1-(oxan-4-yl)-4-[2-(2-phenylethynyl)phenyl]-1,2,3-triazole
• Synonyms: 4-[2-(phenylethynyl)phenyl]-1-(tetrahydro-2H-pyran-4-yl)-1H-1,2,3-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.1355605
• LogD (pH = 7.4): 4.135561
• Log P: 4.135561
• Molar Refractivity: 104.3947 cm^3
• Polarizability: 38.507065 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.09
• LOG S: -5.09
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 4