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

• ChemBase ID: 474021
• Molecular Formular: C13H10F2N4O3
• Molecular Mass: 308.2403064
• Monoisotopic Mass: 308.07209664
• SMILES: N1(C(c2c([nH]cn2)CC1)C(=O)O)C(=O)c1ncc(cc1F)F
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)C(=O)c1ncc(cc1F)F
• InChI: InChI=1S/C13H10F2N4O3/c14-6-3-7(15)9(16-4-6)12(20)19-2-1-8-10(18-5-17-8)11(19)13(21)22/h3-5,11H,1-2H2,(H,17,18)(H,21,22)
• InChIKey: ZMRYJRJWEHCGLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.5956593
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2626653
• LogD (pH = 7.4): -2.509912
• Log P: -1.1355131
• Molar Refractivity: 69.1565 cm^3
• Polarizability: 25.553068 Å^3
• Polar Surface Area: 99.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.94
• LOG S: -1.1
• Polar Surface Area: 99.18 Å^2
• Rotatable Bonds: 2