N-ethyl-N-[(2E)-3-phenylprop-2-en-1-yl]-2-{[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}acetamide

• ChemBase ID: 695255
• Molecular Formular: C18H19N5O2
• Molecular Mass: 337.37576
• Monoisotopic Mass: 337.15387487
• SMILES: n12c(nnc2)ccc(n1)OCC(=O)N(C/C=C/c1ccccc1)CC
• Canonical SMILES: CCN(C(=O)COc1ccc2n(n1)cnn2)C/C=C/c1ccccc1
• InChI: InChI=1S/C18H19N5O2/c1-2-22(12-6-9-15-7-4-3-5-8-15)18(24)13-25-17-11-10-16-20-19-14-23(16)21-17/h3-11,14H,2,12-13H2,1H3/b9-6+
• InChIKey: UCNYLKPYAVRDRN-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-N-[(2E)-3-phenylprop-2-en-1-yl]-2-{[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}acetamide
• IUPAC Traditional name: N-ethyl-N-[(2E)-3-phenylprop-2-en-1-yl]-2-{[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}acetamide
• Synonyms: N-ethyl-N-[(2E)-3-phenylprop-2-en-1-yl]-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.48991
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.9388483
• LogD (pH = 7.4): 1.9388962
• Log P: 1.9388968
• Molar Refractivity: 108.1465 cm^3
• Polarizability: 35.72585 Å^3
• Polar Surface Area: 72.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.21
• LOG S: -3.55
• Polar Surface Area: 72.62 Å^2
• Rotatable Bonds: 7