2-(2,6-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase ID: 479230
• Molecular Formular: C13H11F2N3O2
• Molecular Mass: 279.2421464
• Monoisotopic Mass: 279.08193305
• SMILES: c12nc([nH]c2CCNC1C(=O)O)c1c(F)cccc1F
• Canonical SMILES: OC(=O)C1NCCc2c1nc([nH]2)c1c(F)cccc1F
• InChI: InChI=1S/C13H11F2N3O2/c14-6-2-1-3-7(15)9(6)12-17-8-4-5-16-11(13(19)20)10(8)18-12/h1-3,11,16H,4-5H2,(H,17,18)(H,19,20)
• InChIKey: KHBZEPBABMJBOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,6-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-(2,6-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• Synonyms: 2-(2,6-difluorophenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.0434343
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.9487056
• LogD (pH = 7.4): -0.9926379
• Log P: -0.9422594
• Molar Refractivity: 76.5506 cm^3
• Polarizability: 25.47391 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.5
• LOG S: -2.88
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 2