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

• ChemBase ID: 458996
• Molecular Formular: C13H11N7
• Molecular Mass: 265.27334
• Monoisotopic Mass: 265.10759339
• SMILES: c12nc([nH]c1cnn2C)c1ccc(n2ncnc2)cc1
• Canonical SMILES: Cn1ncc2c1nc([nH]2)c1ccc(cc1)n1cncn1
• InChI: InChI=1S/C13H11N7/c1-19-13-11(6-15-19)17-12(18-13)9-2-4-10(5-3-9)20-8-14-7-16-20/h2-8H,1H3,(H,17,18)
• InChIKey: WXJIKFRSUWJXDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.431261
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0820987
• LogD (pH = 7.4): 1.1183833
• Log P: 1.1224461
• Molar Refractivity: 96.7114 cm^3
• Polarizability: 29.003271 Å^3
• Polar Surface Area: 77.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.08
• LOG S: -2.91
• Polar Surface Area: 77.21 Å^2
• Rotatable Bonds: 2