1-[2-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-hydroxy-3-methylbutan-1-one

• ChemBase ID: 434636
• Molecular Formular: C17H19F2N3O2
• Molecular Mass: 335.3484664
• Monoisotopic Mass: 335.1445333
• SMILES: c1(nc2c([nH]1)CCN(C(=O)C(C(C)C)O)C2)c1c(cc(cc1)F)F
• Canonical SMILES: CC(C(C(=O)N1CCc2c(C1)nc([nH]2)c1ccc(cc1F)F)O)C
• InChI: InChI=1S/C17H19F2N3O2/c1-9(2)15(23)17(24)22-6-5-13-14(8-22)21-16(20-13)11-4-3-10(18)7-12(11)19/h3-4,7,9,15,23H,5-6,8H2,1-2H3,(H,20,21)
• InChIKey: KEVRRGJWBPJFOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-hydroxy-3-methylbutan-1-one
• IUPAC Traditional name: 1-[2-(2,4-difluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-hydroxy-3-methylbutan-1-one
• Synonyms: 1-[2-(2,4-difluorophenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]-3-methyl-1-oxobutan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.263005
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6665213
• LogD (pH = 7.4): 1.7831342
• Log P: 1.7849125
• Molar Refractivity: 95.3281 cm^3
• Polarizability: 32.63749 Å^3
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.65
• LOG S: -3.05
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 3