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

• ChemBase ID: 579197
• Molecular Formular: C17H14N4O2
• Molecular Mass: 306.31866
• Monoisotopic Mass: 306.11167571
• SMILES: c12nc([nH]c1cnn2Cc1occc1)c1cc2c(OCC2)cc1
• Canonical SMILES: c1coc(c1)Cn1ncc2c1nc([nH]2)c1ccc2c(c1)CCO2
• InChI: InChI=1S/C17H14N4O2/c1-2-13(22-6-1)10-21-17-14(9-18-21)19-16(20-17)12-3-4-15-11(8-12)5-7-23-15/h1-4,6,8-9H,5,7,10H2,(H,19,20)
• InChIKey: PXBWPEXGXOSTLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.364957
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3582938
• LogD (pH = 7.4): 2.3855615
• Log P: 2.3900843
• Molar Refractivity: 105.9519 cm^3
• Polarizability: 32.819324 Å^3
• Polar Surface Area: 68.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.61
• LOG S: -4.51
• Polar Surface Area: 68.87 Å^2
• Rotatable Bonds: 3