5-{3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}-4-methyl-1H-imidazole

• ChemBase ID: 698485
• Molecular Formular: C12H14N6S
• Molecular Mass: 274.34476
• Monoisotopic Mass: 274.10006548
• SMILES: n12c(sc(n1)c1c(nc[nH]1)C)nnc2C1CCCC1
• Canonical SMILES: Cc1nc[nH]c1c1nn2c(s1)nnc2C1CCCC1
• InChI: InChI=1S/C12H14N6S/c1-7-9(14-6-13-7)11-17-18-10(8-4-2-3-5-8)15-16-12(18)19-11/h6,8H,2-5H2,1H3,(H,13,14)
• InChIKey: VWYXESBFFAQKMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}-4-methyl-1H-imidazole
• IUPAC Traditional name: 4-{3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}-5-methyl-3H-imidazole
• Synonyms: 3-cyclopentyl-6-(4-methyl-1H-imidazol-5-yl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.289078
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4098064
• LogD (pH = 7.4): 1.5692875
• Log P: 1.5719154
• Molar Refractivity: 105.3926 cm^3
• Polarizability: 27.528627 Å^3
• Polar Surface Area: 71.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.98
• LOG S: -3.75
• Polar Surface Area: 71.76 Å^2
• Rotatable Bonds: 2