5-[3-(propan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1-propyl-1H-pyrazole

• ChemBase ID: 691413
• Molecular Formular: C12H16N6S
• Molecular Mass: 276.36064
• Monoisotopic Mass: 276.11571554
• SMILES: n12c(sc(n1)c1n(ncc1)CCC)nnc2C(C)C
• Canonical SMILES: CCCn1nccc1c1nn2c(s1)nnc2C(C)C
• InChI: InChI=1S/C12H16N6S/c1-4-7-17-9(5-6-13-17)11-16-18-10(8(2)3)14-15-12(18)19-11/h5-6,8H,4,7H2,1-3H3
• InChIKey: XRELNPDODNHRFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(propan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1-propyl-1H-pyrazole
• IUPAC Traditional name: 5-{3-isopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}-1-propylpyrazole
• Synonyms: 3-isopropyl-6-(1-propyl-1H-pyrazol-5-yl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4407783
• LogD (pH = 7.4): 2.440794
• Log P: 2.4407942
• Molar Refractivity: 118.6225 cm^3
• Polarizability: 28.241024 Å^3
• Polar Surface Area: 60.9 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: 2.16
• LOG S: -3.06
• Polar Surface Area: 60.9 Å^2
• Rotatable Bonds: 4