2-(2-chloro-4-fluorophenyl)pyridine-4-carboxamide

• ChemBase ID: 575641
• Molecular Formular: C12H8ClFN2O
• Molecular Mass: 250.6561232
• Monoisotopic Mass: 250.03091879
• SMILES: c1(c2cc(C(=O)N)ccn2)c(cc(cc1)F)Cl
• Canonical SMILES: Fc1ccc(c(c1)Cl)c1nccc(c1)C(=O)N
• InChI: InChI=1S/C12H8ClFN2O/c13-10-6-8(14)1-2-9(10)11-5-7(12(15)17)3-4-16-11/h1-6H,(H2,15,17)
• InChIKey: ZLLRJFMWSPVTAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloro-4-fluorophenyl)pyridine-4-carboxamide
• IUPAC Traditional name: 2-(2-chloro-4-fluorophenyl)pyridine-4-carboxamide
• Synonyms: 2-(2-chloro-4-fluorophenyl)isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.962783
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.38581
• LogD (pH = 7.4): 2.3860333
• Log P: 2.386036
• Molar Refractivity: 62.7649 cm^3
• Polarizability: 24.765923 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.59
• LOG S: -2.39
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 2