5-({[7-tert-butyl-3-(2,5-difluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy}methyl)-1-methyl-1H-1,2,4-triazole

• ChemBase ID: 154139
• Molecular Formular: C19H19F2N7O
• Molecular Mass: 399.3972664
• Monoisotopic Mass: 399.1619147
• SMILES: CC(C)(C)c1cc2nnc(n2nc1OCc1ncnn1C)c1cc(ccc1F)F
• Canonical SMILES: Fc1ccc(c(c1)c1nnc2n1nc(OCc1ncnn1C)c(c2)C(C)(C)C)F
• InChI: InChI=1S/C19H19F2N7O/c1-19(2,3)13-8-15-24-25-17(12-7-11(20)5-6-14(12)21)28(15)26-18(13)29-9-16-22-10-23-27(16)4/h5-8,10H,9H2,1-4H3
• InChIKey: BQDUNOMMYOKHEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({[7-tert-butyl-3-(2,5-difluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy}methyl)-1-methyl-1H-1,2,4-triazole
• IUPAC Traditional name: 5-({[7-tert-butyl-3-(2,5-difluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy}methyl)-1-methyl-1,2,4-triazole
• Synonyms: 3-(2,5-Difluorophenyl)-7-(1,1-dimethylethyl)-6-[(1-methyl-1H-1,2,4-triazol-5-yl)methoxy]-1,2,4-triazolo[4,3-b]pyridazine; L-838,417; 3-(2,5-Difluorophenyl)-7-(1,1-dimethylethyl)-6-[(1-methyl-1H-1,2,4,-triazol-5-yl)methoxy]-1,2,4-triazolo[4,3-b]pyridazine; L-838417

Database IDs

• CAS Number: 286456-42-6
• MDL Number: MFCD08690609
• PubChem SID: 162248278
• PubChem CID: 9908880

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.5234747
• LogD (pH = 7.4): 3.5235171
• Log P: 3.5235176
• Molar Refractivity: 136.9839 cm^3
• Polarizability: 38.311188 Å^3
• Polar Surface Area: 83.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; DMSO: ≥20 mg/mL; Ethyl Acetate; Methanol
• Apperance: white to off-white powder; White to Off-White Solid
• Melting Point: 196-198°C

Safety Information

• Storage Condition: -20°C Freezer
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C19H19F2N7O

DETAILS

Sigma Aldrich - L9169

Biochem/physiol Actions
L-838,417 is a novel pharmacology with no efficacy at a 1 subtype, but is partial agonist with equal efficacy at α2, K3 and α5 subtypes.

Toronto Research Chemicals - L838417

A selective ligand for GABAA receptors.

REFERENCES

• Johnston, G.A.R., et all.: Curr. Pharm. Design, 11, 1867 (2005)