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

• ChemBase ID: 660520
• Molecular Formular: C18H18FN3O4
• Molecular Mass: 359.3516232
• Monoisotopic Mass: 359.12813429
• SMILES: n1(c(=O)n(c2c1ncc(c2)C(=O)O)CCOCC)Cc1ccc(F)cc1
• Canonical SMILES: CCOCCn1c(=O)n(c2c1cc(cn2)C(=O)O)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H18FN3O4/c1-2-26-8-7-21-15-9-13(17(23)24)10-20-16(15)22(18(21)25)11-12-3-5-14(19)6-4-12/h3-6,9-10H,2,7-8,11H2,1H3,(H,23,24)
• InChIKey: BWERYDWFYVVXTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.718219
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6653031
• LogD (pH = 7.4): -0.8513736
• Log P: 2.4467835
• Molar Refractivity: 92.2605 cm^3
• Polarizability: 34.46145 Å^3
• Polar Surface Area: 82.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.03
• LOG S: -4.41
• Polar Surface Area: 86.35 Å^2
• Rotatable Bonds: 7