3-cyclopropyl-5-(4-fluoro-2-methoxyphenyl)-1-methyl-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase ID: 537570
• Molecular Formular: C15H15FN4O
• Molecular Mass: 286.3042032
• Monoisotopic Mass: 286.12298934
• SMILES: c12c(nc([nH]2)c2c(cc(cc2)F)OC)n(nc1C1CC1)C
• Canonical SMILES: COc1cc(F)ccc1c1[nH]c2c(n1)n(nc2C1CC1)C
• InChI: InChI=1S/C15H15FN4O/c1-20-15-13(12(19-20)8-3-4-8)17-14(18-15)10-6-5-9(16)7-11(10)21-2/h5-8H,3-4H2,1-2H3,(H,17,18)
• InChIKey: RFCPXLYXYOJIJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.864006
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6014955
• LogD (pH = 7.4): 2.6062708
• Log P: 2.6193442
• Molar Refractivity: 97.8459 cm^3
• Polarizability: 29.711706 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.9
• LOG S: -3.77
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 3