1-(3-chlorophenyl)-4-{3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}pyrrolidin-2-one

• ChemBase ID: 857982
• Molecular Formular: C16H16ClN5OS
• Molecular Mass: 361.84914
• Monoisotopic Mass: 361.07640884
• SMILES: n12c(sc(n1)C1CN(C(=O)C1)c1cc(Cl)ccc1)nnc2CCC
• Canonical SMILES: CCCc1nnc2n1nc(s2)C1CC(=O)N(C1)c1cccc(c1)Cl
• InChI: InChI=1S/C16H16ClN5OS/c1-2-4-13-18-19-16-22(13)20-15(24-16)10-7-14(23)21(9-10)12-6-3-5-11(17)8-12/h3,5-6,8,10H,2,4,7,9H2,1H3
• InChIKey: GDRAEGBZFGRLPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chlorophenyl)-4-{3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}pyrrolidin-2-one
• IUPAC Traditional name: 1-(3-chlorophenyl)-4-{3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}pyrrolidin-2-one
• Synonyms: 1-(3-chlorophenyl)-4-(3-propyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.98291
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7215443
• LogD (pH = 7.4): 2.7215471
• Log P: 2.7215471
• Molar Refractivity: 115.1138 cm^3
• Polarizability: 35.061897 Å^3
• Polar Surface Area: 63.39 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: 3.08
• LOG S: -4.47
• Polar Surface Area: 63.39 Å^2
• Rotatable Bonds: 4