3-[(4-fluorophenyl)methyl]-2-oxo-1-(pyridin-4-ylmethyl)-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid

• ChemBase ID: 347374
• Molecular Formular: C20H15FN4O3
• Molecular Mass: 378.3565032
• Monoisotopic Mass: 378.11281858
• SMILES: n1(c(=O)n(c2c1ncc(c2)C(=O)O)Cc1ccncc1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Cn1c(=O)n(c2c1ncc(c2)C(=O)O)Cc1ccncc1
• InChI: InChI=1S/C20H15FN4O3/c21-16-3-1-13(2-4-16)12-25-18-17(9-15(10-23-18)19(26)27)24(20(25)28)11-14-5-7-22-8-6-14/h1-10H,11-12H2,(H,26,27)
• InChIKey: NLOVTZLGSXNDSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-fluorophenyl)methyl]-2-oxo-1-(pyridin-4-ylmethyl)-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid
• IUPAC Traditional name: 3-[(4-fluorophenyl)methyl]-2-oxo-1-(pyridin-4-ylmethyl)imidazo[4,5-b]pyridine-6-carboxylic acid
• Synonyms: 3-(4-fluorobenzyl)-2-oxo-1-(pyridin-4-ylmethyl)-2,3-dihydro-1H-imidazo[4,5-b]pyridine-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.696966
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0870686
• LogD (pH = 7.4): -0.4788444
• Log P: 1.6389272
• Molar Refractivity: 98.9241 cm^3
• Polarizability: 36.889526 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.59
• LOG S: -2.87
• Polar Surface Area: 90.01 Å^2
• Rotatable Bonds: 5