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

• ChemBase ID: 746185
• Molecular Formular: C12H16N6S
• Molecular Mass: 276.36064
• Monoisotopic Mass: 276.11571554
• SMILES: n12c(sc(n2)CCCc2c[nH]nc2)nnc1C(C)C
• Canonical SMILES: CC(c1nnc2n1nc(s2)CCCc1c[nH]nc1)C
• InChI: InChI=1S/C12H16N6S/c1-8(2)11-15-16-12-18(11)17-10(19-12)5-3-4-9-6-13-14-7-9/h6-8H,3-5H2,1-2H3,(H,13,14)
• InChIKey: IOAOOIXPDXCZIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 15.663682
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.339385
• LogD (pH = 7.4): 2.339556
• Log P: 2.3395584
• Molar Refractivity: 97.5194 cm^3
• Polarizability: 27.498575 Å^3
• Polar Surface Area: 71.76 Å^2
• Rotatable Bonds: 5

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.88
• LOG S: -2.81
• Polar Surface Area: 71.76 Å^2
• Rotatable Bonds: 5