1-(2-{3-benzyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}ethyl)-2-ethyl-1H-imidazole

• ChemBase ID: 817622
• Molecular Formular: C17H18N6S
• Molecular Mass: 338.43002
• Monoisotopic Mass: 338.13136561
• SMILES: n12c(sc(n2)CCn2c(ncc2)CC)nnc1Cc1ccccc1
• Canonical SMILES: CCc1nccn1CCc1nn2c(s1)nnc2Cc1ccccc1
• InChI: InChI=1S/C17H18N6S/c1-2-14-18-9-11-22(14)10-8-16-21-23-15(19-20-17(23)24-16)12-13-6-4-3-5-7-13/h3-7,9,11H,2,8,10,12H2,1H3
• InChIKey: RTZMVWCRIIJZLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{3-benzyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}ethyl)-2-ethyl-1H-imidazole
• IUPAC Traditional name: 1-(2-{3-benzyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}ethyl)-2-ethylimidazole
• Synonyms: 3-benzyl-6-[2-(2-ethyl-1H-imidazol-1-yl)ethyl][1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7490723
• LogD (pH = 7.4): 2.5460017
• Log P: 2.743109
• Molar Refractivity: 116.546 cm^3
• Polarizability: 35.132416 Å^3
• Polar Surface Area: 60.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.55
• LOG S: -3.85
• Polar Surface Area: 60.9 Å^2
• Rotatable Bonds: 6