1-(4-{1-benzyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}phenyl)-1H-1,2,4-triazole

• ChemBase ID: 384254
• Molecular Formular: C19H15N7
• Molecular Mass: 341.3693
• Monoisotopic Mass: 341.13889352
• SMILES: c12nc([nH]c1cnn2Cc1ccccc1)c1ccc(n2ncnc2)cc1
• Canonical SMILES: c1ccc(cc1)Cn1ncc2c1nc([nH]2)c1ccc(cc1)n1cncn1
• InChI: InChI=1S/C19H15N7/c1-2-4-14(5-3-1)11-25-19-17(10-21-25)23-18(24-19)15-6-8-16(9-7-15)26-13-20-12-22-26/h1-10,12-13H,11H2,(H,23,24)
• InChIKey: VMYZJOQJWDBLJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8108325
• LogD (pH = 7.4): 2.8427637
• Log P: 2.846919
• Molar Refractivity: 121.324 cm^3
• Polarizability: 38.617004 Å^3
• Polar Surface Area: 77.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 9.41284

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.85
• LOG S: -4.97
• Polar Surface Area: 77.21 Å^2
• Rotatable Bonds: 4