{2-ethoxy-5-[1-(pentan-2-yl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]phenyl}methanol

• ChemBase ID: 563642
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: c12nc([nH]c1cnn2C(CCC)C)c1cc(c(cc1)OCC)CO
• Canonical SMILES: CCCC(n1ncc2c1nc([nH]2)c1ccc(c(c1)CO)OCC)C
• InChI: InChI=1S/C18H24N4O2/c1-4-6-12(3)22-18-15(10-19-22)20-17(21-18)13-7-8-16(24-5-2)14(9-13)11-23/h7-10,12,23H,4-6,11H2,1-3H3,(H,20,21)
• InChIKey: JFAFNHOKKYYDBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-ethoxy-5-[1-(pentan-2-yl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]phenyl}methanol
• IUPAC Traditional name: {2-ethoxy-5-[1-(pentan-2-yl)-4H-pyrazolo[3,4-d]imidazol-5-yl]phenyl}methanol
• Synonyms: {2-ethoxy-5-[1-(1-methylbutyl)-1,4-dihydroimidazo[4,5-c]pyrazol-5-yl]phenyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.36305
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8626466
• LogD (pH = 7.4): 2.8908541
• Log P: 2.8954082
• Molar Refractivity: 115.4957 cm^3
• Polarizability: 36.992096 Å^3
• Polar Surface Area: 75.96 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.92
• LOG S: -4.94
• Polar Surface Area: 75.96 Å^2
• Rotatable Bonds: 7