1-[3-(propan-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylic acid

• ChemBase ID: 123094
• Molecular Formular: C14H19N5O2
• Molecular Mass: 289.33296
• Monoisotopic Mass: 289.15387487
• SMILES: n12nc(N3CCC(C(=O)O)CC3)ccc2nnc1C(C)C
• Canonical SMILES: OC(=O)C1CCN(CC1)c1ccc2n(n1)c(nn2)C(C)C
• InChI: InChI=1S/C14H19N5O2/c1-9(2)13-16-15-11-3-4-12(17-19(11)13)18-7-5-10(6-8-18)14(20)21/h3-4,9-10H,5-8H2,1-2H3,(H,20,21)
• InChIKey: MSKZTTLMGKBSLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162217447
• PubChem CID: 28284502

CALCULATED PROPERTIES

• Acid pKa: 3.6511824
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.040368587
• LogD (pH = 7.4): -1.5007273
• Log P: 1.6653801
• Molar Refractivity: 90.7559 cm^3
• Polarizability: 28.987696 Å^3
• Polar Surface Area: 83.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true