5-[(2-ethyl-1H-imidazol-1-yl)methyl]-1-(2-phenylethyl)-1H-1,2,4-triazole

• ChemBase ID: 449332
• Molecular Formular: C16H19N5
• Molecular Mass: 281.35556
• Monoisotopic Mass: 281.16404563
• SMILES: c1(n(ncn1)CCc1ccccc1)Cn1c(ncc1)CC
• Canonical SMILES: CCc1nccn1Cc1ncnn1CCc1ccccc1
• InChI: InChI=1S/C16H19N5/c1-2-15-17-9-11-20(15)12-16-18-13-19-21(16)10-8-14-6-4-3-5-7-14/h3-7,9,11,13H,2,8,10,12H2,1H3
• InChIKey: GNPYNYHDVWIRRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2-ethyl-1H-imidazol-1-yl)methyl]-1-(2-phenylethyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 5-[(2-ethylimidazol-1-yl)methyl]-1-(2-phenylethyl)-1,2,4-triazole
• Synonyms: 5-[(2-ethyl-1H-imidazol-1-yl)methyl]-1-(2-phenylethyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4695415
• LogD (pH = 7.4): 2.2755356
• Log P: 2.4541667
• Molar Refractivity: 94.3618 cm^3
• Polarizability: 31.145123 Å^3
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.91
• LOG S: -2.88
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 6