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

• ChemBase ID: 718940
• Molecular Formular: C17H17N3O
• Molecular Mass: 279.33638
• Monoisotopic Mass: 279.13716218
• SMILES: n1(c(nnc1)C1CCOCC1)c1c2c(ccc1)cccc2
• Canonical SMILES: O1CCC(CC1)c1nncn1c1cccc2c1cccc2
• InChI: InChI=1S/C17H17N3O/c1-2-6-15-13(4-1)5-3-7-16(15)20-12-18-19-17(20)14-8-10-21-11-9-14/h1-7,12,14H,8-11H2
• InChIKey: QMAWCGPKYUHYJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3091516
• LogD (pH = 7.4): 2.3095014
• Log P: 2.309506
• Molar Refractivity: 93.8642 cm^3
• Polarizability: 33.17662 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.97
• LOG S: -3.77
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 2