4-{1-[(3-fluorophenyl)methyl]-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}-2,1,3-benzoxadiazole

• ChemBase ID: 601602
• Molecular Formular: C17H11FN6O
• Molecular Mass: 334.3072432
• Monoisotopic Mass: 334.09783722
• SMILES: c12nc(c3c4c(non4)ccc3)[nH]c1cnn2Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)Cn1ncc2c1nc([nH]2)c1cccc2c1non2
• InChI: InChI=1S/C17H11FN6O/c18-11-4-1-3-10(7-11)9-24-17-14(8-19-24)20-16(21-17)12-5-2-6-13-15(12)23-25-22-13/h1-8H,9H2,(H,20,21)
• InChIKey: LCBROIYRPBANEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[(3-fluorophenyl)methyl]-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}-2,1,3-benzoxadiazole
• IUPAC Traditional name: 4-{1-[(3-fluorophenyl)methyl]-4H-pyrazolo[3,4-d]imidazol-5-yl}-2,1,3-benzoxadiazole
• Synonyms: 4-[1-(3-fluorobenzyl)-1,4-dihydroimidazo[4,5-c]pyrazol-5-yl]-2,1,3-benzoxadiazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.798266
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9285026
• LogD (pH = 7.4): 2.9252968
• Log P: 2.9403448
• Molar Refractivity: 110.0814 cm^3
• Polarizability: 34.715656 Å^3
• Polar Surface Area: 85.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.04
• LOG S: -6.19
• Polar Surface Area: 85.42 Å^2
• Rotatable Bonds: 4