2-[4-fluoro-3-(trifluoromethyl)phenyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase ID: 708689
• Molecular Formular: C13H11F4N3
• Molecular Mass: 285.2401528
• Monoisotopic Mass: 285.08891025
• SMILES: n1c([nH]c2c1CNCC2)c1cc(C(F)(F)F)c(cc1)F
• Canonical SMILES: Fc1ccc(cc1C(F)(F)F)c1nc2c([nH]1)CCNC2
• InChI: InChI=1S/C13H11F4N3/c14-9-2-1-7(5-8(9)13(15,16)17)12-19-10-3-4-18-6-11(10)20-12/h1-2,5,18H,3-4,6H2,(H,19,20)
• InChIKey: GYFOXGDESKCQRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-fluoro-3-(trifluoromethyl)phenyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC Traditional name: 2-[4-fluoro-3-(trifluoromethyl)phenyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• Synonyms: 2-[4-fluoro-3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.263375
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.2923698
• LogD (pH = 7.4): 1.4326534
• Log P: 2.2711053
• Molar Refractivity: 76.3278 cm^3
• Polarizability: 24.472473 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.37
• LOG S: -2.3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 2