4-{1-cyclohexyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}-2-methoxyphenol

• ChemBase ID: 847225
• Molecular Formular: C17H20N4O2
• Molecular Mass: 312.3663
• Monoisotopic Mass: 312.1586259
• SMILES: c12nc([nH]c1cnn2C1CCCCC1)c1cc(c(cc1)O)OC
• Canonical SMILES: COc1cc(ccc1O)c1[nH]c2c(n1)n(nc2)C1CCCCC1
• InChI: InChI=1S/C17H20N4O2/c1-23-15-9-11(7-8-14(15)22)16-19-13-10-18-21(17(13)20-16)12-5-3-2-4-6-12/h7-10,12,22H,2-6H2,1H3,(H,19,20)
• InChIKey: JLFXDTPTPNMMHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.141843
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0310218
• LogD (pH = 7.4): 3.0536056
• Log P: 3.061181
• Molar Refractivity: 108.6339 cm^3
• Polarizability: 34.41243 Å^3
• Polar Surface Area: 75.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.9
• LOG S: -4.8
• Polar Surface Area: 75.96 Å^2
• Rotatable Bonds: 3