3-chloro-2,2-dimethyl-N-{3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}propanamide

• ChemBase ID: 84569
• Molecular Formular: C16H16ClN5O
• Molecular Mass: 329.78414
• Monoisotopic Mass: 329.10433784
• SMILES: n12c(nnc1ccc(n2)NC(=O)C(CCl)(C)C)c1ccccc1
• Canonical SMILES: ClCC(C(=O)Nc1ccc2n(n1)c(nn2)c1ccccc1)(C)C
• InChI: InChI=1S/C16H16ClN5O/c1-16(2,10-17)15(23)18-12-8-9-13-19-20-14(22(13)21-12)11-6-4-3-5-7-11/h3-9H,10H2,1-2H3,(H,18,21,23)
• InChIKey: WLVBLCOKISQHNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2,2-dimethyl-N-{3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}propanamide
• IUPAC Traditional name: 3-chloro-2,2-dimethyl-N-{3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}propanamide
• Synonyms: N1-(3-phenyl[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3-chloro-2,2-dimethylpropanamide

Database IDs

• MDL Number: MFCD00277878
• PubChem SID: 162071685
• PubChem CID: 2782223

CALCULATED PROPERTIES

• Acid pKa: 11.50555
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4227839
• LogD (pH = 7.4): 3.4227834
• Log P: 3.4228163
• Molar Refractivity: 112.796 cm^3
• Polarizability: 34.018684 Å^3
• Polar Surface Area: 72.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true