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

• ChemBase ID: 361119
• Molecular Formular: C16H20N6S
• Molecular Mass: 328.4352
• Monoisotopic Mass: 328.14701567
• SMILES: n12c(sc(n1)C1CN(c3ncccc3)CCC1)nnc2CCC
• Canonical SMILES: CCCc1nnc2n1nc(s2)C1CCCN(C1)c1ccccn1
• InChI: InChI=1S/C16H20N6S/c1-2-6-14-18-19-16-22(14)20-15(23-16)12-7-5-10-21(11-12)13-8-3-4-9-17-13/h3-4,8-9,12H,2,5-7,10-11H2,1H3
• InChIKey: AVFDURHBNOBQFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}piperidin-1-yl)pyridine
• IUPAC Traditional name: 2-(3-{3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}piperidin-1-yl)pyridine
• Synonyms: 3-propyl-6-(1-pyridin-2-ylpiperidin-3-yl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2437115
• LogD (pH = 7.4): 3.0801666
• Log P: 3.123918
• Molar Refractivity: 114.162 cm^3
• Polarizability: 33.932667 Å^3
• Polar Surface Area: 59.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.49
• LOG S: -3.72
• Polar Surface Area: 59.21 Å^2
• Rotatable Bonds: 4