2-methyl-4-[1-(propan-2-yl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]phenol

• ChemBase ID: 718022
• Molecular Formular: C14H16N4O
• Molecular Mass: 256.30304
• Monoisotopic Mass: 256.13241115
• SMILES: c12nc([nH]c1cnn2C(C)C)c1cc(c(cc1)O)C
• Canonical SMILES: Oc1ccc(cc1C)c1[nH]c2c(n1)n(nc2)C(C)C
• InChI: InChI=1S/C14H16N4O/c1-8(2)18-14-11(7-15-18)16-13(17-14)10-4-5-12(19)9(3)6-10/h4-8,19H,1-3H3,(H,16,17)
• InChIKey: PDRBYOJISJJZKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.279164
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.672379
• LogD (pH = 7.4): 2.7007947
• Log P: 2.706386
• Molar Refractivity: 95.3651 cm^3
• Polarizability: 28.86556 Å^3
• Polar Surface Area: 66.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.33
• LOG S: -3.33
• Polar Surface Area: 66.73 Å^2
• Rotatable Bonds: 2