1-[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-{[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}ethan-1-one

• ChemBase ID: 473142
• Molecular Formular: C17H21N7O2
• Molecular Mass: 355.39434
• Monoisotopic Mass: 355.17567295
• SMILES: n12c(nnc2)ccc(n1)OCC(=O)N1CC(c2c(cn[nH]2)CC)CCC1
• Canonical SMILES: CCc1cn[nH]c1C1CCCN(C1)C(=O)COc1ccc2n(n1)cnn2
• InChI: InChI=1S/C17H21N7O2/c1-2-12-8-18-21-17(12)13-4-3-7-23(9-13)16(25)10-26-15-6-5-14-20-19-11-24(14)22-15/h5-6,8,11,13H,2-4,7,9-10H2,1H3,(H,18,21)
• InChIKey: UXQHEEYOUNBKSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-{[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}ethan-1-one
• IUPAC Traditional name: 1-[3-(4-ethyl-2H-pyrazol-3-yl)piperidin-1-yl]-2-{[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}ethanone
• Synonyms: 6-{2-[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethoxy}[1,2,4]triazolo[4,3-b]pyridazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.233186
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.6644823
• LogD (pH = 7.4): 0.6646651
• Log P: 0.6646674
• Molar Refractivity: 108.4376 cm^3
• Polarizability: 35.638702 Å^3
• Polar Surface Area: 101.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.43
• LOG S: -2.16
• Polar Surface Area: 101.3 Å^2
• Rotatable Bonds: 5