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

• ChemBase ID: 467198
• Molecular Formular: C16H16N4
• Molecular Mass: 264.32504
• Monoisotopic Mass: 264.13749653
• SMILES: n1c(n[nH]c1CCc1cnccc1)Cc1ccccc1
• Canonical SMILES: c1ccc(cc1)Cc1n[nH]c(n1)CCc1cccnc1
• InChI: InChI=1S/C16H16N4/c1-2-5-13(6-3-1)11-16-18-15(19-20-16)9-8-14-7-4-10-17-12-14/h1-7,10,12H,8-9,11H2,(H,18,19,20)
• InChIKey: OYBVKWXFAMVNQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.089
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.887286
• LogD (pH = 7.4): 3.150297
• Log P: 3.1562793
• Molar Refractivity: 79.8725 cm^3
• Polarizability: 29.834333 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.27
• LOG S: -1.77
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5