3-(2,5-dichlorophenyl)-2,5-dimethylpyrazine

• ChemBase ID: 822636
• Molecular Formular: C12H10Cl2N2
• Molecular Mass: 253.1272
• Monoisotopic Mass: 252.02210369
• SMILES: c1(c2nc(cnc2C)C)c(ccc(c1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)c1nc(C)cnc1C)Cl
• InChI: InChI=1S/C12H10Cl2N2/c1-7-6-15-8(2)12(16-7)10-5-9(13)3-4-11(10)14/h3-6H,1-2H3
• InChIKey: NLSGTUOAXRRCIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dichlorophenyl)-2,5-dimethylpyrazine
• IUPAC Traditional name: 3-(2,5-dichlorophenyl)-2,5-dimethylpyrazine
• Synonyms: 3-(2,5-dichlorophenyl)-2,5-dimethylpyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0417879
• LogD (pH = 7.4): 3.0418062
• Log P: 3.0418065
• Molar Refractivity: 65.301 cm^3
• Polarizability: 26.753044 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: 3.67
• LOG S: -4.18
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1