1-cyclopentyl-5-[2-(prop-2-en-1-yloxy)phenyl]-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase ID: 844824
• Molecular Formular: C18H20N4O
• Molecular Mass: 308.3776
• Monoisotopic Mass: 308.16371128
• SMILES: c12nc([nH]c1cnn2C1CCCC1)c1c(OCC=C)cccc1
• Canonical SMILES: C=CCOc1ccccc1c1[nH]c2c(n1)n(nc2)C1CCCC1
• InChI: InChI=1S/C18H20N4O/c1-2-11-23-16-10-6-5-9-14(16)17-20-15-12-19-22(18(15)21-17)13-7-3-4-8-13/h2,5-6,9-10,12-13H,1,3-4,7-8,11H2,(H,20,21)
• InChIKey: CNVNOHWHKWPBHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentyl-5-[2-(prop-2-en-1-yloxy)phenyl]-1H,4H-pyrazolo[3,4-d]imidazole
• IUPAC Traditional name: 1-cyclopentyl-5-[2-(prop-2-en-1-yloxy)phenyl]-4H-pyrazolo[3,4-d]imidazole
• Synonyms: 5-[2-(allyloxy)phenyl]-1-cyclopentyl-1,4-dihydroimidazo[4,5-c]pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.991197
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6362047
• LogD (pH = 7.4): 3.6416035
• Log P: 3.6514275
• Molar Refractivity: 111.2147 cm^3
• Polarizability: 35.430317 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.21
• LOG S: -5.05
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 5