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

• ChemBase ID: 625866
• Molecular Formular: C20H16FN3O3
• Molecular Mass: 365.3577432
• Monoisotopic Mass: 365.11756961
• SMILES: N1(C(c2c([nH]cn2)CC1)C(=O)O)C(=O)c1cc(c2ccc(cc2)F)ccc1
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)C(=O)c1cccc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C20H16FN3O3/c21-15-6-4-12(5-7-15)13-2-1-3-14(10-13)19(25)24-9-8-16-17(23-11-22-16)18(24)20(26)27/h1-7,10-11,18H,8-9H2,(H,22,23)(H,26,27)
• InChIKey: OMMOQDCOHIJWCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1155815
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0873868
• LogD (pH = 7.4): -0.16199885
• Log P: 1.1686188
• Molar Refractivity: 96.6052 cm^3
• Polarizability: 37.32406 Å^3
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.77
• LOG S: -2.52
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 3