5-{1-[(2-fluorophenyl)methyl]-1H-1,2,3-triazol-4-yl}-3-propyl-1,2,4-oxadiazole

• ChemBase ID: 676979
• Molecular Formular: C14H14FN5O
• Molecular Mass: 287.2922632
• Monoisotopic Mass: 287.11823831
• SMILES: c1(c2nc(no2)CCC)nnn(c1)Cc1c(F)cccc1
• Canonical SMILES: CCCc1noc(n1)c1nnn(c1)Cc1ccccc1F
• InChI: InChI=1S/C14H14FN5O/c1-2-5-13-16-14(21-18-13)12-9-20(19-17-12)8-10-6-3-4-7-11(10)15/h3-4,6-7,9H,2,5,8H2,1H3
• InChIKey: MXZRSLZIFWVGEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[(2-fluorophenyl)methyl]-1H-1,2,3-triazol-4-yl}-3-propyl-1,2,4-oxadiazole
• IUPAC Traditional name: 5-{1-[(2-fluorophenyl)methyl]-1,2,3-triazol-4-yl}-3-propyl-1,2,4-oxadiazole
• Synonyms: 5-[1-(2-fluorobenzyl)-1H-1,2,3-triazol-4-yl]-3-propyl-1,2,4-oxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5254807
• LogD (pH = 7.4): 3.525481
• Log P: 3.525481
• Molar Refractivity: 97.3454 cm^3
• Polarizability: 28.188223 Å^3
• Polar Surface Area: 69.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.24
• LOG S: -3.21
• Polar Surface Area: 69.63 Å^2
• Rotatable Bonds: 5