4-(4-fluorophenyl)-5-[3-(propan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1,3-oxazole

• ChemBase ID: 4343
• Molecular Formular: C18H15FN4O
• Molecular Mass: 322.3363032
• Monoisotopic Mass: 322.12298934
• SMILES: c1c(ccc2n1c(C(C)C)nn2)c1c(c2ccc(F)cc2)nco1
• Canonical SMILES: Fc1ccc(cc1)c1ncoc1c1ccc2n(c1)c(nn2)C(C)C
• InChI: InChI=1S/C18H15FN4O/c1-11(2)18-22-21-15-8-5-13(9-23(15)18)17-16(20-10-24-17)12-3-6-14(19)7-4-12/h3-11H,1-2H3
• InChIKey: OVCXRBARSPBVMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-fluorophenyl)-5-[3-(propan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1,3-oxazole
• IUPAC Traditional name: @triazolopyridine
• Synonyms: Triazolopyridine

Database IDs

• PubChem SID: 160967775; 46506220
• PubChem CID: 5289514

CALCULATED PROPERTIES

JChem

• H Donor: 0
• LogD (pH = 5.5): 2.849597
• LogD (pH = 7.4): 2.8505678
• Log P: 2.8505802
• Molar Refractivity: 90.4984 cm^3
• Polarizability: 35.39002 Å^3
• Polar Surface Area: 56.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3

ALOGPS 2.1

• Log P: 3.77
• LOG S: -3.66
• Solubility (Water): 7.05e-02 g/l

DETAILS

DrugBank - DB04797

Drug information: experimental