4-({6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl}methyl)phenol

• ChemBase ID: 5739
• Molecular Formular: C18H14N4O
• Molecular Mass: 302.32996
• Monoisotopic Mass: 302.11676109
• SMILES: n12c(nnc1Cc1ccc(cc1)O)ccc(c1ccccc1)n2
• Canonical SMILES: Oc1ccc(cc1)Cc1nnc2n1nc(cc2)c1ccccc1
• InChI: InChI=1S/C18H14N4O/c23-15-8-6-13(7-9-15)12-18-20-19-17-11-10-16(21-22(17)18)14-4-2-1-3-5-14/h1-11,23H,12H2
• InChIKey: ZGJYGQLGSXWEMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl}methyl)phenol
• IUPAC Traditional name: 4-({6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl}methyl)phenol
• Synonyms: 4-[(6-phenyl[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]phenol

Database IDs

• PubChem SID: 99444582; 160969166
• PubChem CID: 24901696

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.847164
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3793252
• LogD (pH = 7.4): 3.3778956
• Log P: 3.3794358
• Molar Refractivity: 99.8975 cm^3
• Polarizability: 34.441414 Å^3
• Polar Surface Area: 63.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.08
• LOG S: -3.9
• Solubility (Water): 3.83e-02 g/l

DETAILS

DrugBank - DB08111

Drug information: experimental