5-(1H-imidazol-4-ylmethyl)-1,3-diphenyl-1H-1,2,4-triazole

• ChemBase ID: 676409
• Molecular Formular: C18H15N5
• Molecular Mass: 301.3452
• Monoisotopic Mass: 301.13274551
• SMILES: c1(nc(nn1c1ccccc1)c1ccccc1)Cc1nc[nH]c1
• Canonical SMILES: c1ccc(cc1)c1nc(n(n1)c1ccccc1)Cc1nc[nH]c1
• InChI: InChI=1S/C18H15N5/c1-3-7-14(8-4-1)18-21-17(11-15-12-19-13-20-15)23(22-18)16-9-5-2-6-10-16/h1-10,12-13H,11H2,(H,19,20)
• InChIKey: GBOTZGOBSBELTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-imidazol-4-ylmethyl)-1,3-diphenyl-1H-1,2,4-triazole
• IUPAC Traditional name: 5-(1H-imidazol-4-ylmethyl)-1,3-diphenyl-1,2,4-triazole
• Synonyms: 5-(1H-imidazol-4-ylmethyl)-1,3-diphenyl-1H-1,2,4-triazole

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1
• Log P: 3.46
• LOG S: -4.35

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.583402
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0448365
• LogD (pH = 7.4): 3.8463314
• Log P: 3.895516
• Molar Refractivity: 100.7503 cm^3
• Polarizability: 35.004433 Å^3
• Polar Surface Area: 59.39 Å^2