N-[3-(3-ethylphenoxy)propyl]-N-methyl-2-{[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}acetamide

• ChemBase ID: 837845
• Molecular Formular: C19H23N5O3
• Molecular Mass: 369.41762
• Monoisotopic Mass: 369.18008962
• SMILES: n12c(nnc2)ccc(n1)OCC(=O)N(CCCOc1cc(ccc1)CC)C
• Canonical SMILES: CCc1cccc(c1)OCCCN(C(=O)COc1ccc2n(n1)cnn2)C
• InChI: InChI=1S/C19H23N5O3/c1-3-15-6-4-7-16(12-15)26-11-5-10-23(2)19(25)13-27-18-9-8-17-21-20-14-24(17)22-18/h4,6-9,12,14H,3,5,10-11,13H2,1-2H3
• InChIKey: SNZJETWFQJBQPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.55568
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.9096509
• LogD (pH = 7.4): 1.9096988
• Log P: 1.9096994
• Molar Refractivity: 113.5265 cm^3
• Polarizability: 38.356583 Å^3
• Polar Surface Area: 81.85 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.0
• LOG S: -4.45
• Polar Surface Area: 81.85 Å^2
• Rotatable Bonds: 9