N-(thiophen-2-ylmethyl)-2-{[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}acetamide

• ChemBase ID: 669697
• Molecular Formular: C12H11N5O2S
• Molecular Mass: 289.31304
• Monoisotopic Mass: 289.06334562
• SMILES: n12c(nnc2)ccc(n1)OCC(=O)NCc1sccc1
• Canonical SMILES: O=C(NCc1cccs1)COc1ccc2n(n1)cnn2
• InChI: InChI=1S/C12H11N5O2S/c18-11(13-6-9-2-1-5-20-9)7-19-12-4-3-10-15-14-8-17(10)16-12/h1-5,8H,6-7H2,(H,13,18)
• InChIKey: IIEWJUIRZIHZMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(thiophen-2-ylmethyl)-2-{[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}acetamide
• IUPAC Traditional name: N-(thiophen-2-ylmethyl)-2-{[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}acetamide
• Synonyms: N-(2-thienylmethyl)-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.809442
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.66132987
• LogD (pH = 7.4): 0.66137636
• Log P: 0.6613785
• Molar Refractivity: 85.0725 cm^3
• Polarizability: 27.286287 Å^3
• Polar Surface Area: 81.41 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: 0.41
• LOG S: -2.71
• Polar Surface Area: 81.41 Å^2
• Rotatable Bonds: 5