1-{3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}piperidine-4-carboxylic acid

• ChemBase ID: 123158
• Molecular Formular: C12H15N5O2
• Molecular Mass: 261.2798
• Monoisotopic Mass: 261.12257475
• SMILES: n12nc(N3CCC(C(=O)O)CC3)ccc1nnc2C
• Canonical SMILES: OC(=O)C1CCN(CC1)c1ccc2n(n1)c(C)nn2
• InChI: InChI=1S/C12H15N5O2/c1-8-13-14-10-2-3-11(15-17(8)10)16-6-4-9(5-7-16)12(18)19/h2-3,9H,4-7H2,1H3,(H,18,19)
• InChIKey: GVTGDTSOKNTMLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-{3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}piperidine-4-carboxylic acid
• Synonyms: 1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxylic acid

Database IDs

• PubChem SID: 162217511
• PubChem CID: 37966912

CALCULATED PROPERTIES

• Acid pKa: 3.6677353
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.2795213
• LogD (pH = 7.4): -2.7425497
• Log P: 0.39361167
• Molar Refractivity: 81.5545 cm^3
• Polarizability: 25.332912 Å^3
• Polar Surface Area: 83.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true