2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}acetamide

• ChemBase ID: 632196
• Molecular Formular: C13H17N5OS2
• Molecular Mass: 323.43698
• Monoisotopic Mass: 323.08745219
• SMILES: n12c(nnc1CCC2)CNC(=O)Cc1nc(sc1)SCC
• Canonical SMILES: CCSc1scc(n1)CC(=O)NCc1nnc2n1CCC2
• InChI: InChI=1S/C13H17N5OS2/c1-2-20-13-15-9(8-21-13)6-12(19)14-7-11-17-16-10-4-3-5-18(10)11/h8H,2-7H2,1H3,(H,14,19)
• InChIKey: IUHCKKIOKLALJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}acetamide
• IUPAC Traditional name: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}acetamide
• Synonyms: N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-[2-(ethylthio)-1,3-thiazol-4-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.555402
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9299383
• LogD (pH = 7.4): 0.9303218
• Log P: 0.93032944
• Molar Refractivity: 85.2942 cm^3
• Polarizability: 31.835812 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.12
• LOG S: -2.77
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 6