3-{1-cyclopentyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}phenol

• ChemBase ID: 825926
• Molecular Formular: C15H16N4O
• Molecular Mass: 268.31374
• Monoisotopic Mass: 268.13241115
• SMILES: c12nc([nH]c1cnn2C1CCCC1)c1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)c1[nH]c2c(n1)n(nc2)C1CCCC1
• InChI: InChI=1S/C15H16N4O/c20-12-7-3-4-10(8-12)14-17-13-9-16-19(15(13)18-14)11-5-1-2-6-11/h3-4,7-9,11,20H,1-2,5-6H2,(H,17,18)
• InChIKey: FEJNZYNJMSNGMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.071246
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7481265
• LogD (pH = 7.4): 2.7654967
• Log P: 2.7742836
• Molar Refractivity: 97.5697 cm^3
• Polarizability: 30.057884 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: 3.51
• LOG S: -3.58
• Polar Surface Area: 66.73 Å^2
• Rotatable Bonds: 2