1-[2-(pyridin-2-yl)piperidin-1-yl]-2-{[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}ethan-1-one

• ChemBase ID: 585348
• Molecular Formular: C17H18N6O2
• Molecular Mass: 338.36382
• Monoisotopic Mass: 338.14912385
• SMILES: n12c(nnc2)ccc(n1)OCC(=O)N1C(c2ncccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1ccccn1)COc1ccc2n(n1)cnn2
• InChI: InChI=1S/C17H18N6O2/c24-17(11-25-16-8-7-15-20-19-12-23(15)21-16)22-10-4-2-6-14(22)13-5-1-3-9-18-13/h1,3,5,7-9,12,14H,2,4,6,10-11H2
• InChIKey: WAVQEINKSAQFQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(pyridin-2-yl)piperidin-1-yl]-2-{[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}ethan-1-one
• IUPAC Traditional name: 1-[2-(pyridin-2-yl)piperidin-1-yl]-2-{[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}ethanone
• Synonyms: 6-{2-oxo-2-[2-(2-pyridinyl)-1-piperidinyl]ethoxy}[1,2,4]triazolo[4,3-b]pyridazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.43637
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.88397413
• LogD (pH = 7.4): 0.8981116
• Log P: 0.89829504
• Molar Refractivity: 102.2875 cm^3
• Polarizability: 34.29931 Å^3
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.11
• LOG S: -1.58
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 4