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

• ChemBase ID: 645953
• Molecular Formular: C13H21N5
• Molecular Mass: 247.33934
• Monoisotopic Mass: 247.1796957
• SMILES: n1c(n[nH]c1CCn1c(ncc1)CC)CC(C)C
• Canonical SMILES: CCc1nccn1CCc1[nH]nc(n1)CC(C)C
• InChI: InChI=1S/C13H21N5/c1-4-13-14-6-8-18(13)7-5-11-15-12(17-16-11)9-10(2)3/h6,8,10H,4-5,7,9H2,1-3H3,(H,15,16,17)
• InChIKey: LPXCUBGCAUGBOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.43058
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4672582
• LogD (pH = 7.4): 2.3438864
• Log P: 2.54635
• Molar Refractivity: 72.8785 cm^3
• Polarizability: 27.078579 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: 1.96
• LOG S: -2.67
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6