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

• ChemBase ID: 363290
• Molecular Formular: C17H21N5
• Molecular Mass: 295.38214
• Monoisotopic Mass: 295.1796957
• SMILES: c1(nc(n[nH]1)Cc1ccccc1)C(n1c(ncc1)C(C)C)C
• Canonical SMILES: CC(c1nccn1C(c1[nH]nc(n1)Cc1ccccc1)C)C
• InChI: InChI=1S/C17H21N5/c1-12(2)17-18-9-10-22(17)13(3)16-19-15(20-21-16)11-14-7-5-4-6-8-14/h4-10,12-13H,11H2,1-3H3,(H,19,20,21)
• InChIKey: YMSOXXSMPUAIFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-5-{1-[2-(propan-2-yl)-1H-imidazol-1-yl]ethyl}-1H-1,2,4-triazole
• IUPAC Traditional name: 3-benzyl-5-[1-(2-isopropylimidazol-1-yl)ethyl]-1H-1,2,4-triazole
• Synonyms: 3-benzyl-5-[1-(2-isopropyl-1H-imidazol-1-yl)ethyl]-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.821459
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8168962
• LogD (pH = 7.4): 3.6912527
• Log P: 3.745727
• Molar Refractivity: 88.1929 cm^3
• Polarizability: 33.062553 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.67
• LOG S: -3.64
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5