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

• ChemBase ID: 780304
• Molecular Formular: C19H15FN4O3
• Molecular Mass: 366.3458032
• Monoisotopic Mass: 366.11281858
• SMILES: N1(C(c2c([nH]cn2)CC1)C(=O)O)C(=O)c1cnc(c2cc(F)ccc2)cc1
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)C(=O)c1ccc(nc1)c1cccc(c1)F
• InChI: InChI=1S/C19H15FN4O3/c20-13-3-1-2-11(8-13)14-5-4-12(9-21-14)18(25)24-7-6-15-16(23-10-22-15)17(24)19(26)27/h1-5,8-10,17H,6-7H2,(H,22,23)(H,26,27)
• InChIKey: DBOBTVMKBUUIRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[6-(3-fluorophenyl)pyridine-3-carbonyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC Traditional name: 5-[6-(3-fluorophenyl)pyridine-3-carbonyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• Synonyms: 5-{[6-(3-fluorophenyl)pyridin-3-yl]carbonyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.4348888
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.24566112
• LogD (pH = 7.4): -1.0007426
• Log P: 0.3222634
• Molar Refractivity: 94.0763 cm^3
• Polarizability: 36.46338 Å^3
• Polar Surface Area: 99.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.27
• LOG S: -2.95
• Polar Surface Area: 99.18 Å^2
• Rotatable Bonds: 3