1-{[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,2-dihydropyridin-2-one

• ChemBase ID: 865056
• Molecular Formular: C12H9N5O2
• Molecular Mass: 255.23216
• Monoisotopic Mass: 255.07562455
• SMILES: c1(nc(on1)Cn1c(=O)cccc1)c1nnccc1
• Canonical SMILES: O=c1ccccn1Cc1onc(n1)c1cccnn1
• InChI: InChI=1S/C12H9N5O2/c18-11-5-1-2-7-17(11)8-10-14-12(16-19-10)9-4-3-6-13-15-9/h1-7H,8H2
• InChIKey: CKZSGAOBBBQHCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-{[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}pyridin-2-one
• Synonyms: 1-{[3-(3-pyridazinyl)-1,2,4-oxadiazol-5-yl]methyl}-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.5421857
• LogD (pH = 7.4): 0.5421874
• Log P: 0.54218745
• Molar Refractivity: 80.2432 cm^3
• Polarizability: 25.041998 Å^3
• Polar Surface Area: 85.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.01
• LOG S: -2.36
• Polar Surface Area: 86.7 Å^2
• Rotatable Bonds: 3