1-{[1,2,3,4]tetrazolo[1,5-b]pyridazin-6-yl}piperidine-3-carboxylic acid

• ChemBase ID: 121119
• Molecular Formular: C10H12N6O2
• Molecular Mass: 248.24128
• Monoisotopic Mass: 248.10217365
• SMILES: n12nc(N3CC(C(=O)O)CCC3)ccc1nnn2
• Canonical SMILES: OC(=O)C1CCCN(C1)c1ccc2n(n1)nnn2
• InChI: InChI=1S/C10H12N6O2/c17-10(18)7-2-1-5-15(6-7)9-4-3-8-11-13-14-16(8)12-9/h3-4,7H,1-2,5-6H2,(H,17,18)
• InChIKey: SOGAIRBTOYHEGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1,2,3,4]tetrazolo[1,5-b]pyridazin-6-yl}piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-{[1,2,3,4]tetrazolo[1,5-b]pyridazin-6-yl}piperidine-3-carboxylic acid
• Synonyms: 1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidine-3-carboxylic acid

Database IDs

• PubChem SID: 162215472
• PubChem CID: 60177543

CALCULATED PROPERTIES

• Acid pKa: 3.6004097
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.9362147
• LogD (pH = 7.4): -2.384146
• Log P: 0.958752
• Molar Refractivity: 76.0494 cm^3
• Polarizability: 22.77789 Å^3
• Polar Surface Area: 96.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true