1-{phenyl[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}-1H-1,2,3,4-tetrazole

• ChemBase ID: 824143
• Molecular Formular: C18H17N7
• Molecular Mass: 331.37448
• Monoisotopic Mass: 331.15454358
• SMILES: c1(nc(n[nH]1)CCc1ccccc1)C(n1nnnc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)CCc1n[nH]c(n1)C(n1cnnn1)c1ccccc1
• InChI: InChI=1S/C18H17N7/c1-3-7-14(8-4-1)11-12-16-20-18(22-21-16)17(25-13-19-23-24-25)15-9-5-2-6-10-15/h1-10,13,17H,11-12H2,(H,20,21,22)
• InChIKey: RBTHVHSQJRMOSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{phenyl[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 1-{phenyl[5-(2-phenylethyl)-2H-1,2,4-triazol-3-yl]methyl}-1,2,3,4-tetrazole
• Synonyms: 1-{phenyl[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}-1H-tetrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.614477
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.4820018
• LogD (pH = 7.4): 3.4574137
• Log P: 3.4823966
• Molar Refractivity: 108.6409 cm^3
• Polarizability: 35.380142 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.7
• LOG S: -3.92
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 6