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

• ChemBase ID: 753024
• Molecular Formular: C17H19N5O2S
• Molecular Mass: 357.43006
• Monoisotopic Mass: 357.12594587
• SMILES: n12c(sc(n1)C1CN(C(=O)C1)c1c(OC)cccc1)nnc2C(C)C
• Canonical SMILES: COc1ccccc1N1CC(CC1=O)c1nn2c(s1)nnc2C(C)C
• InChI: InChI=1S/C17H19N5O2S/c1-10(2)15-18-19-17-22(15)20-16(25-17)11-8-14(23)21(9-11)12-6-4-5-7-13(12)24-3/h4-7,10-11H,8-9H2,1-3H3
• InChIKey: UMDIKZFAODUGFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.938534
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.0582466
• LogD (pH = 7.4): 2.0582488
• Log P: 2.0582488
• Molar Refractivity: 116.7457 cm^3
• Polarizability: 35.687267 Å^3
• Polar Surface Area: 72.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.41
• LOG S: -3.86
• Polar Surface Area: 72.62 Å^2
• Rotatable Bonds: 4