5-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]-1H-1,2,3-benzotriazole

• ChemBase ID: 655489
• Molecular Formular: C13H9N7O
• Molecular Mass: 279.25686
• Monoisotopic Mass: 279.08685794
• SMILES: n1c(noc1c1cc2nn[nH]c2cc1)c1nnc(cc1)C
• Canonical SMILES: Cc1ccc(nn1)c1noc(n1)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C13H9N7O/c1-7-2-4-10(16-15-7)12-14-13(21-19-12)8-3-5-9-11(6-8)18-20-17-9/h2-6H,1H3,(H,17,18,20)
• InChIKey: WWVVMYSYMLGLKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]-1H-1,2,3-benzotriazole
• IUPAC Traditional name: 5-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]-1H-1,2,3-benzotriazole
• Synonyms: 5-[3-(6-methyl-3-pyridazinyl)-1,2,4-oxadiazol-5-yl]-1H-1,2,3-benzotriazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.8125644
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.7028947
• LogD (pH = 7.4): 1.5676622
• Log P: 1.7049645
• Molar Refractivity: 97.1128 cm^3
• Polarizability: 29.439953 Å^3
• Polar Surface Area: 106.27 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: 2.12
• LOG S: -3.05
• Polar Surface Area: 106.27 Å^2
• Rotatable Bonds: 2