1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-(2,2,2-trifluoro-1-phenylethoxy)ethan-1-one

• ChemBase ID: 546872
• Molecular Formular: C16H16F3N3O2
• Molecular Mass: 339.3123496
• Monoisotopic Mass: 339.11946143
• SMILES: c12c([nH]cn1)CCN(C(=O)COC(C(F)(F)F)c1ccccc1)C2
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]2)COC(C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C16H16F3N3O2/c17-16(18,19)15(11-4-2-1-3-5-11)24-9-14(23)22-7-6-12-13(8-22)21-10-20-12/h1-5,10,15H,6-9H2,(H,20,21)
• InChIKey: USJAJIMYNUKASQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-(2,2,2-trifluoro-1-phenylethoxy)ethan-1-one
• IUPAC Traditional name: 1-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-(2,2,2-trifluoro-1-phenylethoxy)ethanone
• Synonyms: 5-[(2,2,2-trifluoro-1-phenylethoxy)acetyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.444819
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.86964965
• LogD (pH = 7.4): 1.3842714
• Log P: 1.4009418
• Molar Refractivity: 80.7883 cm^3
• Polarizability: 30.1383 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.71
• LOG S: -3.99
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 5