5-(furan-2-yl)-1-(1-phenylethyl)-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase ID: 410194
• Molecular Formular: C16H14N4O
• Molecular Mass: 278.30856
• Monoisotopic Mass: 278.11676109
• SMILES: c12nc([nH]c2cnn1C(c1ccccc1)C)c1occc1
• Canonical SMILES: CC(n1ncc2c1nc([nH]2)c1ccco1)c1ccccc1
• InChI: InChI=1S/C16H14N4O/c1-11(12-6-3-2-4-7-12)20-16-13(10-17-20)18-15(19-16)14-8-5-9-21-14/h2-11H,1H3,(H,18,19)
• InChIKey: BFAJAPSMEGMYEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(furan-2-yl)-1-(1-phenylethyl)-1H,4H-pyrazolo[3,4-d]imidazole
• IUPAC Traditional name: 5-(furan-2-yl)-1-(1-phenylethyl)-4H-pyrazolo[3,4-d]imidazole
• Synonyms: 5-(2-furyl)-1-(1-phenylethyl)-1,4-dihydroimidazo[4,5-c]pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.9139214
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9212906
• LogD (pH = 7.4): 2.8243916
• Log P: 2.924442
• Molar Refractivity: 100.5979 cm^3
• Polarizability: 31.134703 Å^3
• Polar Surface Area: 59.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.98
• LOG S: -4.63
• Polar Surface Area: 59.64 Å^2
• Rotatable Bonds: 3