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

• ChemBase ID: 369973
• Molecular Formular: C12H13N5S
• Molecular Mass: 259.33012
• Monoisotopic Mass: 259.08916644
• SMILES: n12c(sc(n1)c1[nH]ccc1)nnc2C1CCCC1
• Canonical SMILES: C1CCC(C1)c1nnc2n1nc(s2)c1ccc[nH]1
• InChI: InChI=1S/C12H13N5S/c1-2-5-8(4-1)10-14-15-12-17(10)16-11(18-12)9-6-3-7-13-9/h3,6-8,13H,1-2,4-5H2
• InChIKey: OXIOVVBVPHBECX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.139736
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6388972
• LogD (pH = 7.4): 2.638899
• Log P: 2.6388993
• Molar Refractivity: 102.6051 cm^3
• Polarizability: 26.628511 Å^3
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.13
• LOG S: -2.91
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 2