2-[2-(3-benzyl-1H-1,2,4-triazol-5-yl)ethyl]-5-phenyl-2H-1,2,3,4-tetrazole

• ChemBase ID: 568656
• Molecular Formular: C18H17N7
• Molecular Mass: 331.37448
• Monoisotopic Mass: 331.15454358
• SMILES: n1c(nnn1CCc1nc(n[nH]1)Cc1ccccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)Cc1n[nH]c(n1)CCn1nnc(n1)c1ccccc1
• InChI: InChI=1S/C18H17N7/c1-3-7-14(8-4-1)13-17-19-16(20-21-17)11-12-25-23-18(22-24-25)15-9-5-2-6-10-15/h1-10H,11-13H2,(H,19,20,21)
• InChIKey: XDKUVYBFECZDBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(3-benzyl-1H-1,2,4-triazol-5-yl)ethyl]-5-phenyl-2H-1,2,3,4-tetrazole
• IUPAC Traditional name: 2-[2-(5-benzyl-2H-1,2,4-triazol-3-yl)ethyl]-5-phenyl-1,2,3,4-tetrazole
• Synonyms: 2-[2-(3-benzyl-1H-1,2,4-triazol-5-yl)ethyl]-5-phenyl-2H-tetrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.644716
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.2582173
• LogD (pH = 7.4): 4.256243
• Log P: 4.2586436
• Molar Refractivity: 119.483 cm^3
• Polarizability: 36.05467 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: 2.96
• LOG S: -4.15
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 6