1,3,5-trimethyl-4-{2-[3-(propan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl}-1H-pyrazole

• ChemBase ID: 657754
• Molecular Formular: C14H20N6S
• Molecular Mass: 304.4138
• Monoisotopic Mass: 304.14701567
• SMILES: n12c(sc(n2)CCc2c(n(nc2C)C)C)nnc1C(C)C
• Canonical SMILES: Cc1nn(c(c1CCc1sc2n(n1)c(nn2)C(C)C)C)C
• InChI: InChI=1S/C14H20N6S/c1-8(2)13-15-16-14-20(13)18-12(21-14)7-6-11-9(3)17-19(5)10(11)4/h8H,6-7H2,1-5H3
• InChIKey: QUVODUAGXYFJHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3468516
• LogD (pH = 7.4): 2.3495624
• Log P: 2.3495972
• Molar Refractivity: 117.8756 cm^3
• Polarizability: 30.929642 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: 2.22
• LOG S: -3.32
• Polar Surface Area: 60.9 Å^2
• Rotatable Bonds: 4