2-(3,4-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase ID: 458099
• Molecular Formular: C13H11F2N3O2
• Molecular Mass: 279.2421464
• Monoisotopic Mass: 279.08193305
• SMILES: c12nc([nH]c2CCNC1C(=O)O)c1cc(c(cc1)F)F
• Canonical SMILES: OC(=O)C1NCCc2c1nc([nH]2)c1ccc(c(c1)F)F
• InChI: InChI=1S/C13H11F2N3O2/c14-7-2-1-6(5-8(7)15)12-17-9-3-4-16-11(13(19)20)10(9)18-12/h1-2,5,11,16H,3-4H2,(H,17,18)(H,19,20)
• InChIKey: VMOWFWCYKHRVGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-(3,4-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• Synonyms: 2-(3,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.9255494
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.98992604
• LogD (pH = 7.4): -0.98517954
• Log P: -0.9530778
• Molar Refractivity: 76.5506 cm^3
• Polarizability: 25.459475 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: 0.58
• LOG S: -3.8
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 2