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

• ChemBase编号: 632196
• 分子式: C13H17N5OS2
• 平均质量: 323.43698
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}acetamide
• IUPAC传统名: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}acetamide
• 别名: N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-[2-(ethylthio)-1,3-thiazol-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 12.555402
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9299383
• LogD (pH = 7.4): 0.9303218
• Log P: 0.93032944
• 摩尔折射率: 85.2942 cm^3
• 极化性: 31.835812 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.12
• LOG S: -2.77
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6