3-propyl-6-{pyrazolo[1,5-a]pyrimidin-3-yl}-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

• ChemBase ID: 729277
• Molecular Formular: C12H11N7S
• Molecular Mass: 285.32764
• Monoisotopic Mass: 285.07966439
• SMILES: n12c(sc(n1)c1c3n(nc1)cccn3)nnc2CCC
• Canonical SMILES: CCCc1nnc2n1nc(s2)c1cnn2c1nccc2
• InChI: InChI=1S/C12H11N7S/c1-2-4-9-15-16-12-19(9)17-11(20-12)8-7-14-18-6-3-5-13-10(8)18/h3,5-7H,2,4H2,1H3
• InChIKey: DYEMSRQFGUDRDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-propyl-6-{pyrazolo[1,5-a]pyrimidin-3-yl}-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• IUPAC Traditional name: 3-propyl-6-{pyrazolo[1,5-a]pyrimidin-3-yl}-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• Synonyms: 3-(3-propyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)pyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7949032
• LogD (pH = 7.4): 1.7949117
• Log P: 1.7949119
• Molar Refractivity: 118.3111 cm^3
• Polarizability: 28.086546 Å^3
• Polar Surface Area: 73.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.86
• LOG S: -2.02
• Polar Surface Area: 73.27 Å^2
• Rotatable Bonds: 3