4-[2-(1-ethyl-1H-1,2,4-triazol-5-yl)-1H-imidazol-1-yl]-N,N-dimethylaniline

• ChemBase ID: 436225
• Molecular Formular: C15H18N6
• Molecular Mass: 282.34362
• Monoisotopic Mass: 282.15929461
• SMILES: c1(c2n(c3ccc(N(C)C)cc3)ccn2)ncnn1CC
• Canonical SMILES: CCn1ncnc1c1nccn1c1ccc(cc1)N(C)C
• InChI: InChI=1S/C15H18N6/c1-4-21-15(17-11-18-21)14-16-9-10-20(14)13-7-5-12(6-8-13)19(2)3/h5-11H,4H2,1-3H3
• InChIKey: ULBTYAAFXQWBFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(1-ethyl-1H-1,2,4-triazol-5-yl)-1H-imidazol-1-yl]-N,N-dimethylaniline
• IUPAC Traditional name: 4-[2-(2-ethyl-1,2,4-triazol-3-yl)imidazol-1-yl]-N,N-dimethylaniline
• Synonyms: 4-[2-(1-ethyl-1H-1,2,4-triazol-5-yl)-1H-imidazol-1-yl]-N,N-dimethylaniline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5299212
• LogD (pH = 7.4): 2.3163166
• Log P: 2.3449178
• Molar Refractivity: 126.3281 cm^3
• Polarizability: 31.358667 Å^3
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.87
• LOG S: -3.71
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 4