3-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]pyridin-2-ol

• ChemBase ID: 555653
• Molecular Formular: C11H7N5O2
• Molecular Mass: 241.20558
• Monoisotopic Mass: 241.05997449
• SMILES: n1c(noc1c1c(nccc1)O)c1nnccc1
• Canonical SMILES: Oc1ncccc1c1onc(n1)c1cccnn1
• InChI: InChI=1S/C11H7N5O2/c17-10-7(3-1-5-12-10)11-14-9(16-18-11)8-4-2-6-13-15-8/h1-6H,(H,12,17)
• InChIKey: DYAMNVSOIHCJKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.1323595
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.331174
• LogD (pH = 7.4): 1.3304206
• Log P: 1.3312026
• Molar Refractivity: 84.6587 cm^3
• Polarizability: 23.977608 Å^3
• Polar Surface Area: 97.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.66
• LOG S: -1.52
• Polar Surface Area: 97.82 Å^2
• Rotatable Bonds: 2