5-[(2-fluoro-4-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase ID: 340368
• Molecular Formular: C14H16FN3O
• Molecular Mass: 261.2947432
• Monoisotopic Mass: 261.12774037
• SMILES: c12c([nH]cn1)CCN(C2)Cc1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C14H16FN3O/c1-19-11-3-2-10(12(15)6-11)7-18-5-4-13-14(8-18)17-9-16-13/h2-3,6,9H,4-5,7-8H2,1H3,(H,16,17)
• InChIKey: JUUQYHPASATGSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2-fluoro-4-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC Traditional name: 5-[(2-fluoro-4-methoxyphenyl)methyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• Synonyms: 5-(2-fluoro-4-methoxybenzyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.0442705
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4806794
• LogD (pH = 7.4): 1.0678984
• Log P: 1.3183364
• Molar Refractivity: 71.623 cm^3
• Polarizability: 27.00143 Å^3
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.14
• LOG S: -1.07
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 3