1-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-4-(1H-imidazol-2-yl)-1H-1,2,3-triazole

• ChemBase ID: 840235
• Molecular Formular: C14H19N7
• Molecular Mass: 285.34756
• Monoisotopic Mass: 285.17019364
• SMILES: n1(nnc(c1)c1ncc[nH]1)C(Cn1cncc1)C(C)(C)C
• Canonical SMILES: CC(C(n1nnc(c1)c1ncc[nH]1)Cn1cncc1)(C)C
• InChI: InChI=1S/C14H19N7/c1-14(2,3)12(9-20-7-6-15-10-20)21-8-11(18-19-21)13-16-4-5-17-13/h4-8,10,12H,9H2,1-3H3,(H,16,17)
• InChIKey: NNCCHCNDIPLOEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-4-(1H-imidazol-2-yl)-1H-1,2,3-triazole
• IUPAC Traditional name: 1-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]-4-(1H-imidazol-2-yl)-1,2,3-triazole
• Synonyms: 4-(1H-imidazol-2-yl)-1-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]-1H-1,2,3-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.963549
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2796869
• LogD (pH = 7.4): 1.8332615
• Log P: 1.9013786
• Molar Refractivity: 100.7558 cm^3
• Polarizability: 30.6571 Å^3
• Polar Surface Area: 77.21 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: 0.73
• LOG S: -1.91
• Polar Surface Area: 77.21 Å^2
• Rotatable Bonds: 5