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

• ChemBase ID: 789647
• Molecular Formular: C14H12N6O
• Molecular Mass: 280.28468
• Monoisotopic Mass: 280.10725903
• SMILES: c12c(nc([nH]2)c2cc3c(non3)cc2)n(nc1C1CC1)C
• Canonical SMILES: Cn1nc(c2c1nc([nH]2)c1ccc2c(c1)non2)C1CC1
• InChI: InChI=1S/C14H12N6O/c1-20-14-12(11(17-20)7-2-3-7)15-13(16-14)8-4-5-9-10(6-8)19-21-18-9/h4-7H,2-3H2,1H3,(H,15,16)
• InChIKey: MVBCDMDAKLFQJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.065703
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9563686
• LogD (pH = 7.4): 1.9758421
• Log P: 1.9843363
• Molar Refractivity: 97.2431 cm^3
• Polarizability: 30.173376 Å^3
• Polar Surface Area: 85.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.85
• LOG S: -4.78
• Polar Surface Area: 85.42 Å^2
• Rotatable Bonds: 2