2-(2,4-difluorophenyl)-5-(thiolan-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase ID: 858363
• Molecular Formular: C16H17F2N3S
• Molecular Mass: 321.3880864
• Monoisotopic Mass: 321.111125
• SMILES: c1(nc2c([nH]1)CCN(C2)C1CCSC1)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1nc2c([nH]1)CCN(C2)C1CSCC1
• InChI: InChI=1S/C16H17F2N3S/c17-10-1-2-12(13(18)7-10)16-19-14-3-5-21(8-15(14)20-16)11-4-6-22-9-11/h1-2,7,11H,3-6,8-9H2,(H,19,20)
• InChIKey: HQBFAVYZKUZOPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-difluorophenyl)-5-(thiolan-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC Traditional name: 2-(2,4-difluorophenyl)-5-(thiolan-3-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• Synonyms: 2-(2,4-difluorophenyl)-5-(tetrahydro-3-thienyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.794318
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.37723818
• LogD (pH = 7.4): 2.10875
• Log P: 2.5557997
• Molar Refractivity: 95.6069 cm^3
• Polarizability: 32.679276 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.34
• LOG S: -2.53
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 2