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

• ChemBase ID: 457418
• Molecular Formular: C15H14N4O
• Molecular Mass: 266.29786
• Monoisotopic Mass: 266.11676109
• SMILES: c1(nc(on1)Cc1c(ccc(c1)C)C)c1nnccc1
• Canonical SMILES: Cc1ccc(c(c1)Cc1onc(n1)c1cccnn1)C
• InChI: InChI=1S/C15H14N4O/c1-10-5-6-11(2)12(8-10)9-14-17-15(19-20-14)13-4-3-7-16-18-13/h3-8H,9H2,1-2H3
• InChIKey: VUQWZGQYLKAJTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.180435
• LogD (pH = 7.4): 3.1804366
• Log P: 3.1804368
• Molar Refractivity: 88.6646 cm^3
• Polarizability: 28.829903 Å^3
• Polar Surface Area: 64.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.93
• LOG S: -3.65
• Polar Surface Area: 64.7 Å^2
• Rotatable Bonds: 3