3-benzyl-5-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-1H-1,2,4-triazole

• ChemBase ID: 502689
• Molecular Formular: C16H19N5
• Molecular Mass: 281.35556
• Monoisotopic Mass: 281.16404563
• SMILES: n1c(n[nH]c1CCn1c(ncc1)CC)Cc1ccccc1
• Canonical SMILES: CCc1nccn1CCc1[nH]nc(n1)Cc1ccccc1
• InChI: InChI=1S/C16H19N5/c1-2-16-17-9-11-21(16)10-8-14-18-15(20-19-14)12-13-6-4-3-5-7-13/h3-7,9,11H,2,8,10,12H2,1H3,(H,18,19,20)
• InChIKey: WZUWWSUCLZJGHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-5-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-1H-1,2,4-triazole
• IUPAC Traditional name: 3-benzyl-5-[2-(2-ethylimidazol-1-yl)ethyl]-1H-1,2,4-triazole
• Synonyms: 3-benzyl-5-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.834306
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8963693
• LogD (pH = 7.4): 2.7717054
• Log P: 2.9753275
• Molar Refractivity: 83.8239 cm^3
• Polarizability: 31.14257 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.07
• LOG S: -3.02
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6