3-{5-[2-(1H-1,2,4-triazol-3-yl)phenyl]-1,2,4-oxadiazol-3-yl}pyridazine

• ChemBase ID: 704642
• Molecular Formular: C14H9N7O
• Molecular Mass: 291.26756
• Monoisotopic Mass: 291.08685794
• SMILES: n1c(noc1c1c(c2nc[nH]n2)cccc1)c1nnccc1
• Canonical SMILES: c1ccc(nn1)c1noc(n1)c1ccccc1c1nc[nH]n1
• InChI: InChI=1S/C14H9N7O/c1-2-5-10(9(4-1)12-15-8-17-20-12)14-18-13(21-22-14)11-6-3-7-16-19-11/h1-8H,(H,15,17,20)
• InChIKey: AXOVWMQPCQVSHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[2-(1H-1,2,4-triazol-3-yl)phenyl]-1,2,4-oxadiazol-3-yl}pyridazine
• IUPAC Traditional name: 3-{5-[2-(1H-1,2,4-triazol-3-yl)phenyl]-1,2,4-oxadiazol-3-yl}pyridazine
• Synonyms: 3-{5-[2-(1H-1,2,4-triazol-3-yl)phenyl]-1,2,4-oxadiazol-3-yl}pyridazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.82336
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.2125938
• LogD (pH = 7.4): 2.1970577
• Log P: 2.2128377
• Molar Refractivity: 112.7938 cm^3
• Polarizability: 30.443066 Å^3
• Polar Surface Area: 106.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.04
• LOG S: -2.21
• Polar Surface Area: 106.27 Å^2
• Rotatable Bonds: 3