2-chloro-5-(4-methoxy-3-methylphenyl)pyrazine

• ChemBase ID: 425869
• Molecular Formular: C12H11ClN2O
• Molecular Mass: 234.68154
• Monoisotopic Mass: 234.05599066
• SMILES: n1c(c2cc(c(cc2)OC)C)cnc(c1)Cl
• Canonical SMILES: COc1ccc(cc1C)c1cnc(cn1)Cl
• InChI: InChI=1S/C12H11ClN2O/c1-8-5-9(3-4-11(8)16-2)10-6-15-12(13)7-14-10/h3-7H,1-2H3
• InChIKey: FWBFVWPVAUAWGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-(4-methoxy-3-methylphenyl)pyrazine
• IUPAC Traditional name: 2-chloro-5-(4-methoxy-3-methylphenyl)pyrazine
• Synonyms: 2-chloro-5-(4-methoxy-3-methylphenyl)pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7509484
• LogD (pH = 7.4): 2.7509487
• Log P: 2.7509487
• Molar Refractivity: 63.8789 cm^3
• Polarizability: 25.70776 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.99
• LOG S: -3.47
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 2