5-{1-[(2,6-difluorophenyl)methyl]-1H-1,2,3-triazol-4-yl}-3-ethyl-1,2,4-oxadiazole

• ChemBase ID: 462642
• Molecular Formular: C13H11F2N5O
• Molecular Mass: 291.2561464
• Monoisotopic Mass: 291.09316644
• SMILES: c1(c2nc(no2)CC)nnn(c1)Cc1c(F)cccc1F
• Canonical SMILES: CCc1noc(n1)c1nnn(c1)Cc1c(F)cccc1F
• InChI: InChI=1S/C13H11F2N5O/c1-2-12-16-13(21-18-12)11-7-20(19-17-11)6-8-9(14)4-3-5-10(8)15/h3-5,7H,2,6H2,1H3
• InChIKey: UIVBVSLDERRHML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[(2,6-difluorophenyl)methyl]-1H-1,2,3-triazol-4-yl}-3-ethyl-1,2,4-oxadiazole
• IUPAC Traditional name: 5-{1-[(2,6-difluorophenyl)methyl]-1,2,3-triazol-4-yl}-3-ethyl-1,2,4-oxadiazole
• Synonyms: 5-[1-(2,6-difluorobenzyl)-1H-1,2,3-triazol-4-yl]-3-ethyl-1,2,4-oxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2522123
• LogD (pH = 7.4): 3.2522125
• Log P: 3.2522125
• Molar Refractivity: 92.9608 cm^3
• Polarizability: 26.13741 Å^3
• Polar Surface Area: 69.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.8
• LOG S: -2.86
• Polar Surface Area: 69.63 Å^2
• Rotatable Bonds: 4