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

• ChemBase ID: 563942
• Molecular Formular: C21H18N6O
• Molecular Mass: 370.40722
• Monoisotopic Mass: 370.15420923
• SMILES: c12nc([nH]c1cnn2Cc1c(OC)cccc1)c1cc(n2nccc2)ccc1
• Canonical SMILES: COc1ccccc1Cn1ncc2c1nc([nH]2)c1cccc(c1)n1cccn1
• InChI: InChI=1S/C21H18N6O/c1-28-19-9-3-2-6-16(19)14-27-21-18(13-23-27)24-20(25-21)15-7-4-8-17(12-15)26-11-5-10-22-26/h2-13H,14H2,1H3,(H,24,25)
• InChIKey: PHTUKINGXUUMHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.27893
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3489475
• LogD (pH = 7.4): 3.3704197
• Log P: 3.3757675
• Molar Refractivity: 128.6131 cm^3
• Polarizability: 42.02277 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: 4.39
• LOG S: -5.65
• Polar Surface Area: 73.55 Å^2
• Rotatable Bonds: 5