3-(2-chloro-4-fluorophenyl)-2,5-dimethylpyrazine

• ChemBase ID: 349019
• Molecular Formular: C12H10ClFN2
• Molecular Mass: 236.6726032
• Monoisotopic Mass: 236.05165423
• SMILES: c1(c2nc(cnc2C)C)c(cc(cc1)F)Cl
• Canonical SMILES: Fc1ccc(c(c1)Cl)c1nc(C)cnc1C
• InChI: InChI=1S/C12H10ClFN2/c1-7-6-15-8(2)12(16-7)10-4-3-9(14)5-11(10)13/h3-6H,1-2H3
• InChIKey: CMXUUFURGAULBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chloro-4-fluorophenyl)-2,5-dimethylpyrazine
• IUPAC Traditional name: 3-(2-chloro-4-fluorophenyl)-2,5-dimethylpyrazine
• Synonyms: 3-(2-chloro-4-fluorophenyl)-2,5-dimethylpyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5804436
• LogD (pH = 7.4): 2.5804634
• Log P: 2.5804636
• Molar Refractivity: 60.7126 cm^3
• Polarizability: 24.546932 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.72
• LOG S: -3.25
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1