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

• ChemBase ID: 716003
• Molecular Formular: C11H11N7O
• Molecular Mass: 257.25134
• Monoisotopic Mass: 257.10250801
• SMILES: c1(nc(on1)CCc1nc([nH]n1)C)c1nnccc1
• Canonical SMILES: Cc1[nH]nc(n1)CCc1onc(n1)c1cccnn1
• InChI: InChI=1S/C11H11N7O/c1-7-13-9(17-15-7)4-5-10-14-11(18-19-10)8-3-2-6-12-16-8/h2-3,6H,4-5H2,1H3,(H,13,15,17)
• InChIKey: QQNRGGRXOBSBOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.816566
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.7181846
• LogD (pH = 7.4): 0.7191294
• Log P: 0.7193052
• Molar Refractivity: 80.0945 cm^3
• Polarizability: 24.833574 Å^3
• Polar Surface Area: 106.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.15
• LOG S: -2.25
• Polar Surface Area: 106.27 Å^2
• Rotatable Bonds: 4