5-{[3-(trifluoromethyl)phenyl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase ID: 392542
• Molecular Formular: C14H14F3N3
• Molecular Mass: 281.2762696
• Monoisotopic Mass: 281.11398212
• SMILES: c12c([nH]cn1)CCN(C2)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: FC(c1cccc(c1)CN1CCc2c(C1)nc[nH]2)(F)F
• InChI: InChI=1S/C14H14F3N3/c15-14(16,17)11-3-1-2-10(6-11)7-20-5-4-12-13(8-20)19-9-18-12/h1-3,6,9H,4-5,7-8H2,(H,18,19)
• InChIKey: FOPKRYDZNCKFAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[3-(trifluoromethyl)phenyl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC Traditional name: 5-{[3-(trifluoromethyl)phenyl]methyl}-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• Synonyms: 5-[3-(trifluoromethyl)benzyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.0442705
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.44221225
• LogD (pH = 7.4): 1.975994
• Log P: 2.2111542
• Molar Refractivity: 70.9171 cm^3
• Polarizability: 25.862219 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 3
• H Acceptors: 2
• H Donor: 1
• Log P: 1.69
• LOG S: -1.69