4-{1-cyclohexyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}benzonitrile

• ChemBase ID: 452698
• Molecular Formular: C17H17N5
• Molecular Mass: 291.35038
• Monoisotopic Mass: 291.14839557
• SMILES: c12nc([nH]c1cnn2C1CCCCC1)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)c1[nH]c2c(n1)n(nc2)C1CCCCC1
• InChI: InChI=1S/C17H17N5/c18-10-12-6-8-13(9-7-12)16-20-15-11-19-22(17(15)21-16)14-4-2-1-3-5-14/h6-9,11,14H,1-5H2,(H,20,21)
• InChIKey: RUSXJHZTFGTRQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.281888
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3510761
• LogD (pH = 7.4): 3.3731914
• Log P: 3.3785138
• Molar Refractivity: 105.9114 cm^3
• Polarizability: 33.134647 Å^3
• Polar Surface Area: 70.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.99
• LOG S: -5.0
• Polar Surface Area: 70.29 Å^2
• Rotatable Bonds: 2