4-(2-fluoro-5-methoxyphenyl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase ID: 122826
• Molecular Formular: C13H14FN3O
• Molecular Mass: 247.2681632
• Monoisotopic Mass: 247.1120903
• SMILES: c12C(c3c(ccc(c3)OC)F)NCCc1nc[nH]2
• Canonical SMILES: COc1ccc(c(c1)C1NCCc2c1[nH]cn2)F
• InChI: InChI=1S/C13H14FN3O/c1-18-8-2-3-10(14)9(6-8)12-13-11(4-5-15-12)16-7-17-13/h2-3,6-7,12,15H,4-5H2,1H3,(H,16,17)
• InChIKey: TWJUGAJEZMMXIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-fluoro-5-methoxyphenyl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC Traditional name: 4-(2-fluoro-5-methoxyphenyl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• Synonyms: 4-(2-fluoro-5-methoxyphenyl)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine

Database IDs

• PubChem SID: 162217179
• PubChem CID: 42648458

CALCULATED PROPERTIES

• Acid pKa: 13.557714
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.3908462
• LogD (pH = 7.4): 1.025685
• Log P: 1.1721085
• Molar Refractivity: 65.8325 cm^3
• Polarizability: 25.166086 Å^3
• Polar Surface Area: 49.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true