3-(3-fluorophenyl)-4-{1-propyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}-1H-pyrazole

• ChemBase ID: 772232
• Molecular Formular: C16H15FN6
• Molecular Mass: 310.3289032
• Monoisotopic Mass: 310.13422273
• SMILES: c12nc(c3c(n[nH]c3)c3cc(F)ccc3)[nH]c1cnn2CCC
• Canonical SMILES: CCCn1ncc2c1nc([nH]2)c1c[nH]nc1c1cccc(c1)F
• InChI: InChI=1S/C16H15FN6/c1-2-6-23-16-13(9-19-23)20-15(21-16)12-8-18-22-14(12)10-4-3-5-11(17)7-10/h3-5,7-9H,2,6H2,1H3,(H,18,22)(H,20,21)
• InChIKey: QXISOODLSWPBRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-fluorophenyl)-4-{1-propyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}-1H-pyrazole
• IUPAC Traditional name: 3-(3-fluorophenyl)-4-{1-propyl-4H-pyrazolo[3,4-d]imidazol-5-yl}-1H-pyrazole
• Synonyms: 5-[3-(3-fluorophenyl)-1H-pyrazol-4-yl]-1-propyl-1,4-dihydroimidazo[4,5-c]pyrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0722926
• LogD (pH = 7.4): 3.0632367
• Log P: 3.0824392
• Molar Refractivity: 107.1162 cm^3
• Polarizability: 33.915867 Å^3
• Polar Surface Area: 75.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 8.688228

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.48
• LOG S: -4.44
• Polar Surface Area: 75.18 Å^2
• Rotatable Bonds: 4