2-phenyl-5-{3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}-1H-pyrrole

• ChemBase ID: 766288
• Molecular Formular: C16H15N5S
• Molecular Mass: 309.3888
• Monoisotopic Mass: 309.10481651
• SMILES: n12c(sc(n1)c1[nH]c(cc1)c1ccccc1)nnc2CCC
• Canonical SMILES: CCCc1nnc2n1nc(s2)c1ccc([nH]1)c1ccccc1
• InChI: InChI=1S/C16H15N5S/c1-2-6-14-18-19-16-21(14)20-15(22-16)13-10-9-12(17-13)11-7-4-3-5-8-11/h3-5,7-10,17H,2,6H2,1H3
• InChIKey: PLTAXFKHSNNEOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-5-{3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}-1H-pyrrole
• IUPAC Traditional name: 2-phenyl-5-{3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}-1H-pyrrole
• Synonyms: 6-(5-phenyl-1H-pyrrol-2-yl)-3-propyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.859891
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.682294
• LogD (pH = 7.4): 3.6822953
• Log P: 3.6822968
• Molar Refractivity: 120.2455 cm^3
• Polarizability: 34.60077 Å^3
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.6
• LOG S: -4.52
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 4