5-(2-methoxyphenyl)-1-[(5-methylfuran-2-yl)methyl]-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase ID: 767658
• Molecular Formular: C17H16N4O2
• Molecular Mass: 308.33454
• Monoisotopic Mass: 308.12732577
• SMILES: c12nc([nH]c1cnn2Cc1oc(cc1)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1nc2c([nH]1)cnn2Cc1ccc(o1)C
• InChI: InChI=1S/C17H16N4O2/c1-11-7-8-12(23-11)10-21-17-14(9-18-21)19-16(20-17)13-5-3-4-6-15(13)22-2/h3-9H,10H2,1-2H3,(H,19,20)
• InChIKey: VVMLLMKNXOMHET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 8.988571
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5351503
• LogD (pH = 7.4): 2.5398834
• Log P: 2.549757
• Molar Refractivity: 107.792 cm^3
• Polarizability: 33.5578 Å^3
• Polar Surface Area: 68.87 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: 3.41
• LOG S: -4.36
• Polar Surface Area: 68.87 Å^2