3-({5-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]-1H,4H-pyrazolo[3,4-d]imidazol-1-yl}methyl)pyridine

• ChemBase ID: 677424
• Molecular Formular: C20H17N7O
• Molecular Mass: 371.39528
• Monoisotopic Mass: 371.1494582
• SMILES: c12nc(c3cn(nc3)c3c(OC)cccc3)[nH]c1cnn2Cc1cnccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)c1nc2c([nH]1)cnn2Cc1cccnc1
• InChI: InChI=1S/C20H17N7O/c1-28-18-7-3-2-6-17(18)26-13-15(10-22-26)19-24-16-11-23-27(20(16)25-19)12-14-5-4-8-21-9-14/h2-11,13H,12H2,1H3,(H,24,25)
• InChIKey: FFYCRXHVBAORKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.783225
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.009102
• LogD (pH = 7.4): 2.1404085
• Log P: 2.1580951
• Molar Refractivity: 126.4562 cm^3
• Polarizability: 41.12231 Å^3
• Polar Surface Area: 86.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.15
• LOG S: -3.3
• Polar Surface Area: 86.44 Å^2
• Rotatable Bonds: 6