2-(2-fluorophenyl)-1-[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethan-1-one

• ChemBase ID: 401593
• Molecular Formular: C21H20FN3O2
• Molecular Mass: 365.4008032
• Monoisotopic Mass: 365.15395512
• SMILES: n1c2c([nH]c1c1ccc(cc1)OC)CCN(C(=O)Cc1c(F)cccc1)C2
• Canonical SMILES: COc1ccc(cc1)c1nc2c([nH]1)CCN(C2)C(=O)Cc1ccccc1F
• InChI: InChI=1S/C21H20FN3O2/c1-27-16-8-6-14(7-9-16)21-23-18-10-11-25(13-19(18)24-21)20(26)12-15-4-2-3-5-17(15)22/h2-9H,10-13H2,1H3,(H,23,24)
• InChIKey: IDGNOWXDTYOWCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.804601
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4183795
• LogD (pH = 7.4): 2.6752493
• Log P: 2.6798677
• Molar Refractivity: 111.1051 cm^3
• Polarizability: 38.849167 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.22
• LOG S: -4.61
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 4