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

• ChemBase ID: 464031
• Molecular Formular: C18H22FN3O2
• Molecular Mass: 331.3845832
• Monoisotopic Mass: 331.16960518
• SMILES: n1c2c([nH]c1c1cc(F)ccc1)CCN(C(=O)C(CC(C)C)O)C2
• Canonical SMILES: CC(CC(C(=O)N1CCc2c(C1)nc([nH]2)c1cccc(c1)F)O)C
• InChI: InChI=1S/C18H22FN3O2/c1-11(2)8-16(23)18(24)22-7-6-14-15(10-22)21-17(20-14)12-4-3-5-13(19)9-12/h3-5,9,11,16,23H,6-8,10H2,1-2H3,(H,20,21)
• InChIKey: LWXQPXRGAABJLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.645327
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7976809
• LogD (pH = 7.4): 2.0053306
• Log P: 2.0088255
• Molar Refractivity: 99.7897 cm^3
• Polarizability: 34.743404 Å^3
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.55
• LOG S: -3.79
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 4