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

• ChemBase ID: 600593
• Molecular Formular: C14H10ClFN4O
• Molecular Mass: 304.7068032
• Monoisotopic Mass: 304.05271686
• SMILES: c1(nc(on1)Cc1c(cc(cc1)F)Cl)c1nnc(cc1)C
• Canonical SMILES: Cc1ccc(nn1)c1noc(n1)Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C14H10ClFN4O/c1-8-2-5-12(19-18-8)14-17-13(21-20-14)6-9-3-4-10(16)7-11(9)15/h2-5,7H,6H2,1H3
• InChIKey: YLLXGZKLFSZHNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.092692
• LogD (pH = 7.4): 3.0927093
• Log P: 3.0927095
• Molar Refractivity: 88.1949 cm^3
• Polarizability: 28.687523 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: 2.67
• LOG S: -3.7
• Polar Surface Area: 64.7 Å^2
• Rotatable Bonds: 3