3-benzyl-5-(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)-1H-1,2,4-triazole

• ChemBase ID: 768748
• Molecular Formular: C18H17N5
• Molecular Mass: 303.36108
• Monoisotopic Mass: 303.14839557
• SMILES: n12c(nc(c1)CCc1nc(n[nH]1)Cc1ccccc1)cccc2
• Canonical SMILES: c1ccc(cc1)Cc1n[nH]c(n1)CCc1nc2n(c1)cccc2
• InChI: InChI=1S/C18H17N5/c1-2-6-14(7-3-1)12-17-20-16(21-22-17)10-9-15-13-23-11-5-4-8-18(23)19-15/h1-8,11,13H,9-10,12H2,(H,20,21,22)
• InChIKey: UKMOVULUAXSCSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-5-(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 3-benzyl-5-(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)-1H-1,2,4-triazole
• Synonyms: 2-[2-(3-benzyl-1H-1,2,4-triazol-5-yl)ethyl]imidazo[1,2-a]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.003884
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4013975
• LogD (pH = 7.4): 3.2464728
• Log P: 3.287987
• Molar Refractivity: 91.484 cm^3
• Polarizability: 33.68763 Å^3
• Polar Surface Area: 58.87 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: 2.61
• LOG S: -3.64
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 5