2-methyl-5-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]phenol

• ChemBase ID: 583126
• Molecular Formular: C13H10N4O2
• Molecular Mass: 254.2441
• Monoisotopic Mass: 254.08037558
• SMILES: n1c(noc1c1cc(c(cc1)C)O)c1nnccc1
• Canonical SMILES: Cc1ccc(cc1O)c1onc(n1)c1cccnn1
• InChI: InChI=1S/C13H10N4O2/c1-8-4-5-9(7-11(8)18)13-15-12(17-19-13)10-3-2-6-14-16-10/h2-7,18H,1H3
• InChIKey: VBJMJULJPQXMCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]phenol
• IUPAC Traditional name: 2-methyl-5-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]phenol
• Synonyms: 2-methyl-5-[3-(3-pyridazinyl)-1,2,4-oxadiazol-5-yl]phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.6476
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.438369
• LogD (pH = 7.4): 2.435963
• Log P: 2.4384015
• Molar Refractivity: 91.5433 cm^3
• Polarizability: 26.601849 Å^3
• Polar Surface Area: 84.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.21
• LOG S: -2.36
• Polar Surface Area: 84.93 Å^2
• Rotatable Bonds: 2