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

• ChemBase ID: 832558
• Molecular Formular: C17H23N7
• Molecular Mass: 325.41142
• Monoisotopic Mass: 325.20149377
• SMILES: c1(n(nc(n1)CCc1ccccc1)C(C)(C)C)Cn1nnnc1C
• Canonical SMILES: Cc1nnnn1Cc1nc(nn1C(C)(C)C)CCc1ccccc1
• InChI: InChI=1S/C17H23N7/c1-13-19-21-22-23(13)12-16-18-15(20-24(16)17(2,3)4)11-10-14-8-6-5-7-9-14/h5-9H,10-12H2,1-4H3
• InChIKey: HBYMQUHLUKDRMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.7704308
• LogD (pH = 7.4): 2.7705152
• Log P: 2.7705162
• Molar Refractivity: 117.7453 cm^3
• Polarizability: 34.847435 Å^3
• Polar Surface Area: 74.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.12
• LOG S: -3.38
• Polar Surface Area: 74.31 Å^2
• Rotatable Bonds: 6