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

• ChemBase ID: 549649
• Molecular Formular: C18H17FN6
• Molecular Mass: 336.3661832
• Monoisotopic Mass: 336.14987279
• SMILES: c12nc(c3c(n[nH]c3)c3cc(F)ccc3)[nH]c1cnn2C1CCCC1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1c1[nH]c2c(n1)n(nc2)C1CCCC1
• InChI: InChI=1S/C18H17FN6/c19-12-5-3-4-11(8-12)16-14(9-20-24-16)17-22-15-10-21-25(18(15)23-17)13-6-1-2-7-13/h3-5,8-10,13H,1-2,6-7H2,(H,20,24)(H,22,23)
• InChIKey: OZYZBRXQMYFJAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.680341
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.54813
• LogD (pH = 7.4): 3.5382748
• Log P: 3.5578105
• Molar Refractivity: 114.2568 cm^3
• Polarizability: 36.87084 Å^3
• Polar Surface Area: 75.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.9
• LOG S: -4.98
• Polar Surface Area: 75.18 Å^2
• Rotatable Bonds: 3