3-[5-(4-fluoro-2-methoxyphenyl)-1-methyl-1H,4H-pyrazolo[3,4-d]imidazol-3-yl]pyridine

• ChemBase ID: 541817
• Molecular Formular: C17H14FN5O
• Molecular Mass: 323.3243632
• Monoisotopic Mass: 323.11823831
• SMILES: c12c(nc([nH]2)c2c(cc(cc2)F)OC)n(nc1c1cnccc1)C
• Canonical SMILES: COc1cc(F)ccc1c1[nH]c2c(n1)n(nc2c1cccnc1)C
• InChI: InChI=1S/C17H14FN5O/c1-23-17-15(14(22-23)10-4-3-7-19-9-10)20-16(21-17)12-6-5-11(18)8-13(12)24-2/h3-9H,1-2H3,(H,20,21)
• InChIKey: ZZRJJLFZQWJLMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(4-fluoro-2-methoxyphenyl)-1-methyl-1H,4H-pyrazolo[3,4-d]imidazol-3-yl]pyridine
• IUPAC Traditional name: 3-[5-(4-fluoro-2-methoxyphenyl)-1-methyl-4H-pyrazolo[3,4-d]imidazol-3-yl]pyridine
• Synonyms: 5-(4-fluoro-2-methoxyphenyl)-1-methyl-3-pyridin-3-yl-1,4-dihydroimidazo[4,5-c]pyrazole

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 2.81
• LOG S: -3.96
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4

JChem

• LogD (pH = 5.5): 2.4951837
• LogD (pH = 7.4): 2.4962697
• Log P: 2.523581
• Molar Refractivity: 108.4625 cm^3
• Polarizability: 35.039963 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 8.533024
• H Acceptors: 4
• H Donor: 1