1-{3-[1-(furan-2-ylmethyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]phenyl}-1H-pyrazole

• ChemBase ID: 755161
• Molecular Formular: C18H14N6O
• Molecular Mass: 330.34336
• Monoisotopic Mass: 330.1229091
• SMILES: c12nc([nH]c1cnn2Cc1occc1)c1cc(n2nccc2)ccc1
• Canonical SMILES: c1coc(c1)Cn1ncc2c1nc([nH]2)c1cccc(c1)n1cccn1
• InChI: InChI=1S/C18H14N6O/c1-4-13(10-14(5-1)23-8-3-7-19-23)17-21-16-11-20-24(18(16)22-17)12-15-6-2-9-25-15/h1-11H,12H2,(H,21,22)
• InChIKey: GDFXOXGAVYOGDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[1-(furan-2-ylmethyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]phenyl}-1H-pyrazole
• IUPAC Traditional name: 1-{3-[1-(furan-2-ylmethyl)-4H-pyrazolo[3,4-d]imidazol-5-yl]phenyl}pyrazole
• Synonyms: 1-(2-furylmethyl)-5-[3-(1H-pyrazol-1-yl)phenyl]-1,4-dihydroimidazo[4,5-c]pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.275137
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5675633
• LogD (pH = 7.4): 2.5883033
• Log P: 2.5936854
• Molar Refractivity: 114.5408 cm^3
• Polarizability: 36.35166 Å^3
• Polar Surface Area: 77.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.65
• LOG S: -4.72
• Polar Surface Area: 77.46 Å^2
• Rotatable Bonds: 4