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

• ChemBase ID: 860908
• Molecular Formular: C12H9N7S
• Molecular Mass: 283.31176
• Monoisotopic Mass: 283.06401432
• SMILES: n12c(sc(n1)c1c3n(nc1)cccn3)nnc2C1CC1
• Canonical SMILES: c1ccn2c(n1)c(cn2)c1nn2c(s1)nnc2C1CC1
• InChI: InChI=1S/C12H9N7S/c1-4-13-10-8(6-14-18(10)5-1)11-17-19-9(7-2-3-7)15-16-12(19)20-11/h1,4-7H,2-3H2
• InChIKey: YKVQATGDYJQFKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-6-{pyrazolo[1,5-a]pyrimidin-3-yl}-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• IUPAC Traditional name: 3-cyclopropyl-6-{pyrazolo[1,5-a]pyrimidin-3-yl}-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• Synonyms: 3-(3-cyclopropyl[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): 1.4295956
• LogD (pH = 7.4): 1.4296035
• Log P: 1.4296036
• Molar Refractivity: 116.4824 cm^3
• Polarizability: 27.37265 Å^3
• Polar Surface Area: 73.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.23
• LOG S: -2.38
• Polar Surface Area: 73.27 Å^2
• Rotatable Bonds: 2