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

• ChemBase ID: 622893
• Molecular Formular: C12H12N6O
• Molecular Mass: 256.26328
• Monoisotopic Mass: 256.10725903
• SMILES: n1c(onc1c1nnccc1)C(n1c(ncc1)C)C
• Canonical SMILES: Cc1nccn1C(c1onc(n1)c1cccnn1)C
• InChI: InChI=1S/C12H12N6O/c1-8(18-7-6-13-9(18)2)12-15-11(17-19-12)10-4-3-5-14-16-10/h3-8H,1-2H3
• InChIKey: OZPWFCSMLFTBHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 0
• Log P: 0.37
• LOG S: -1.39
• Polar Surface Area: 82.52 Å^2
• Rotatable Bonds: 3
• H Acceptors: 6

JChem

• LogD (pH = 5.5): -0.21510212
• LogD (pH = 7.4): 0.6547689
• Log P: 0.87108874
• Molar Refractivity: 80.1453 cm^3
• Polarizability: 25.757702 Å^3
• Polar Surface Area: 82.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0