4-{3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}pyridazine

• ChemBase ID: 709352
• Molecular Formular: C13H8ClFN4O
• Molecular Mass: 290.6802232
• Monoisotopic Mass: 290.0370668
• SMILES: n1c(onc1Cc1c(F)cccc1Cl)c1cnncc1
• Canonical SMILES: Fc1cccc(c1Cc1noc(n1)c1ccnnc1)Cl
• InChI: InChI=1S/C13H8ClFN4O/c14-10-2-1-3-11(15)9(10)6-12-18-13(20-19-12)8-4-5-16-17-7-8/h1-5,7H,6H2
• InChIKey: YYNPKIPHOXCWGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}pyridazine
• IUPAC Traditional name: 4-{3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}pyridazine
• Synonyms: 4-[3-(2-chloro-6-fluorobenzyl)-1,2,4-oxadiazol-5-yl]pyridazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5048668
• LogD (pH = 7.4): 2.5048685
• Log P: 2.5048687
• Molar Refractivity: 83.8496 cm^3
• Polarizability: 26.930334 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: 1.8
• LOG S: -2.86
• Polar Surface Area: 64.7 Å^2
• Rotatable Bonds: 3