1-(3-fluorophenyl)-4-[3-(2-methylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]pyrrolidin-2-one

• ChemBase ID: 577486
• Molecular Formular: C17H18FN5OS
• Molecular Mass: 359.4211232
• Monoisotopic Mass: 359.12160944
• SMILES: n12c(sc(n1)C1CN(C(=O)C1)c1cc(F)ccc1)nnc2CC(C)C
• Canonical SMILES: CC(Cc1nnc2n1nc(s2)C1CC(=O)N(C1)c1cccc(c1)F)C
• InChI: InChI=1S/C17H18FN5OS/c1-10(2)6-14-19-20-17-23(14)21-16(25-17)11-7-15(24)22(9-11)13-5-3-4-12(18)8-13/h3-5,8,10-11H,6-7,9H2,1-2H3
• InChIKey: AYTCPKMAWHQYLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-fluorophenyl)-4-[3-(2-methylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]pyrrolidin-2-one
• IUPAC Traditional name: 1-(3-fluorophenyl)-4-[3-(2-methylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]pyrrolidin-2-one
• Synonyms: 1-(3-fluorophenyl)-4-(3-isobutyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.980005
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.547221
• LogD (pH = 7.4): 2.5472233
• Log P: 2.5472233
• Molar Refractivity: 115.074 cm^3
• Polarizability: 34.709095 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: 2.88
• LOG S: -4.28
• Polar Surface Area: 63.39 Å^2
• Rotatable Bonds: 4