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

• ChemBase ID: 716674
• Molecular Formular: C12H16N6S
• Molecular Mass: 276.36064
• Monoisotopic Mass: 276.11571554
• SMILES: n12c(sc(n1)C(Cn1nccc1)C)nnc2CCC
• Canonical SMILES: CCCc1nnc2n1nc(s2)C(Cn1cccn1)C
• InChI: InChI=1S/C12H16N6S/c1-3-5-10-14-15-12-18(10)16-11(19-12)9(2)8-17-7-4-6-13-17/h4,6-7,9H,3,5,8H2,1-2H3
• InChIKey: PSTQXJKRCOUIGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}propyl)-1H-pyrazole
• IUPAC Traditional name: 1-(2-{3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}propyl)pyrazole
• Synonyms: 6-[1-methyl-2-(1H-pyrazol-1-yl)ethyl]-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): 2.095776
• LogD (pH = 7.4): 2.0959117
• Log P: 2.0959134
• Molar Refractivity: 107.6108 cm^3
• Polarizability: 27.496986 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: 1.95
• LOG S: -2.88
• Polar Surface Area: 60.9 Å^2
• Rotatable Bonds: 5