1-(2-methoxyphenyl)-4-{1-propyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}-1H-pyrazole

• ChemBase ID: 833712
• Molecular Formular: C17H18N6O
• Molecular Mass: 322.36442
• Monoisotopic Mass: 322.15420923
• SMILES: c12nc(c3cn(nc3)c3c(OC)cccc3)[nH]c1cnn2CCC
• Canonical SMILES: CCCn1ncc2c1nc([nH]2)c1cnn(c1)c1ccccc1OC
• InChI: InChI=1S/C17H18N6O/c1-3-8-22-17-13(10-19-22)20-16(21-17)12-9-18-23(11-12)14-6-4-5-7-15(14)24-2/h4-7,9-11H,3,8H2,1-2H3,(H,20,21)
• InChIKey: PJOMXNGUJJHNMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.793801
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5186112
• LogD (pH = 7.4): 2.5154238
• Log P: 2.5306249
• Molar Refractivity: 113.2731 cm^3
• Polarizability: 36.110897 Å^3
• Polar Surface Area: 73.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.94
• LOG S: -4.91
• Polar Surface Area: 73.55 Å^2
• Rotatable Bonds: 5