1-ethyl-5-(5-methyl-2-phenyl-1H-imidazol-4-yl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole

• ChemBase ID: 570771
• Molecular Formular: C17H18N8
• Molecular Mass: 334.37842
• Monoisotopic Mass: 334.16544262
• SMILES: c1(c2nc(nn2CC)Cn2ncnc2)nc([nH]c1C)c1ccccc1
• Canonical SMILES: CCn1nc(nc1c1nc([nH]c1C)c1ccccc1)Cn1ncnc1
• InChI: InChI=1S/C17H18N8/c1-3-25-17(21-14(23-25)9-24-11-18-10-19-24)15-12(2)20-16(22-15)13-7-5-4-6-8-13/h4-8,10-11H,3,9H2,1-2H3,(H,20,22)
• InChIKey: HFAGVKBWKPMROO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-5-(5-methyl-2-phenyl-1H-imidazol-4-yl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 1-ethyl-5-(5-methyl-2-phenyl-1H-imidazol-4-yl)-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole
• Synonyms: 1-ethyl-5-(5-methyl-2-phenyl-1H-imidazol-4-yl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.545443
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2004955
• LogD (pH = 7.4): 2.2950222
• Log P: 2.2964041
• Molar Refractivity: 139.0206 cm^3
• Polarizability: 36.258125 Å^3
• Polar Surface Area: 90.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.49
• LOG S: -3.77
• Polar Surface Area: 90.1 Å^2
• Rotatable Bonds: 5