1-({2-[3-(propan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]thiophen-3-yl}sulfonyl)pyrrolidine

• ChemBase ID: 605222
• Molecular Formular: C14H17N5O2S3
• Molecular Mass: 383.51208
• Monoisotopic Mass: 383.05443781
• SMILES: n12c(sc(n1)c1c(S(=O)(=O)N3CCCC3)ccs1)nnc2C(C)C
• Canonical SMILES: CC(c1nnc2n1nc(s2)c1sccc1S(=O)(=O)N1CCCC1)C
• InChI: InChI=1S/C14H17N5O2S3/c1-9(2)12-15-16-14-19(12)17-13(23-14)11-10(5-8-22-11)24(20,21)18-6-3-4-7-18/h5,8-9H,3-4,6-7H2,1-2H3
• InChIKey: ZCNQPXISIUSKBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({2-[3-(propan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]thiophen-3-yl}sulfonyl)pyrrolidine
• IUPAC Traditional name: 1-(2-{3-isopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}thiophen-3-ylsulfonyl)pyrrolidine
• Synonyms: 3-isopropyl-6-[3-(pyrrolidin-1-ylsulfonyl)-2-thienyl][1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.4499288
• LogD (pH = 7.4): 2.449931
• Log P: 2.4499311
• Molar Refractivity: 126.9512 cm^3
• Polarizability: 36.70908 Å^3
• Polar Surface Area: 80.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.52
• LOG S: -4.15
• Polar Surface Area: 80.46 Å^2
• Rotatable Bonds: 3