1-(3-{3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}propyl)azepane

• ChemBase ID: 790584
• Molecular Formular: C15H25N5S
• Molecular Mass: 307.4575
• Monoisotopic Mass: 307.18306683
• SMILES: n12c(sc(n1)CCCN1CCCCCC1)nnc2CCC
• Canonical SMILES: CCCc1nnc2n1nc(s2)CCCN1CCCCCC1
• InChI: InChI=1S/C15H25N5S/c1-2-8-13-16-17-15-20(13)18-14(21-15)9-7-12-19-10-5-3-4-6-11-19/h2-12H2,1H3
• InChIKey: BUKSKEHRNRPKTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}propyl)azepane
• IUPAC Traditional name: 1-(3-{3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}propyl)azepane
• Synonyms: 6-(3-azepan-1-ylpropyl)-3-propyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.32250798
• LogD (pH = 7.4): 1.2213957
• Log P: 2.9255867
• Molar Refractivity: 109.561 cm^3
• Polarizability: 32.97261 Å^3
• Polar Surface Area: 46.32 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: 3.54
• LOG S: -3.46
• Polar Surface Area: 46.32 Å^2
• Rotatable Bonds: 6