3-[6-(3,5-dimethyl-1H-pyrazol-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoic acid

• ChemBase ID: 120820
• Molecular Formular: C13H14N6O2
• Molecular Mass: 286.28926
• Monoisotopic Mass: 286.11782372
• SMILES: n12nc(n3nc(cc3C)C)ccc1nnc2CCC(=O)O
• Canonical SMILES: OC(=O)CCc1nnc2n1nc(cc2)n1nc(cc1C)C
• InChI: InChI=1S/C13H14N6O2/c1-8-7-9(2)18(16-8)12-4-3-10-14-15-11(19(10)17-12)5-6-13(20)21/h3-4,7H,5-6H2,1-2H3,(H,20,21)
• InChIKey: SURKCMNYFPEBJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[6-(3,5-dimethyl-1H-pyrazol-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoic acid
• IUPAC Traditional name: 3-[6-(3,5-dimethylpyrazol-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoic acid
• Synonyms: 3-(6-(3,5-dimethyl-1H-pyrazol-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoic acid

Database IDs

• PubChem SID: 162215173
• PubChem CID: 56737831

CALCULATED PROPERTIES

• Acid pKa: 2.7084062
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.4147446
• LogD (pH = 7.4): -2.7453315
• Log P: 0.29639617
• Molar Refractivity: 87.7402 cm^3
• Polarizability: 27.57957 Å^3
• Polar Surface Area: 98.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true