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

• ChemBase ID: 544693
• Molecular Formular: C12H16N6S
• Molecular Mass: 276.36064
• Monoisotopic Mass: 276.11571554
• SMILES: n12c(sc(n1)C(n1nccc1)CC)nnc2CCC
• Canonical SMILES: CCCc1nnc2n1nc(s2)C(n1cccn1)CC
• InChI: InChI=1S/C12H16N6S/c1-3-6-10-14-15-12-18(10)16-11(19-12)9(4-2)17-8-5-7-13-17/h5,7-9H,3-4,6H2,1-2H3
• InChIKey: YNDCCBZZWLXZIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-{3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}propyl)-1H-pyrazole
• IUPAC Traditional name: 1-(1-{3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}propyl)pyrazole
• Synonyms: 3-propyl-6-[1-(1H-pyrazol-1-yl)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): 2.4070895
• LogD (pH = 7.4): 2.4071996
• Log P: 2.407201
• Molar Refractivity: 107.3548 cm^3
• Polarizability: 27.57382 Å^3
• Polar Surface Area: 60.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.31
• LOG S: -3.19
• Polar Surface Area: 60.9 Å^2
• Rotatable Bonds: 5