1-(4-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}piperazin-1-yl)ethan-1-one

• ChemBase编号: 515288
• 分子式: C12H17N5OS
• 平均质量: 279.36128
• 单一同位素质量: 279.11538119
• SMILES: c12nc(sc1c(nn2C)C)N1CCN(C(=O)C)CC1
• Canonical SMILES: CC(=O)N1CCN(CC1)c1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C12H17N5OS/c1-8-10-11(15(3)14-8)13-12(19-10)17-6-4-16(5-7-17)9(2)18/h4-7H2,1-3H3
• InChIKey: JTQGKRSZVAPTHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}piperazin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}piperazin-1-yl)ethanone
• 别名: 5-(4-acetylpiperazin-1-yl)-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.54993
• LogD (pH = 7.4): 0.55002147
• Log P: 0.5500226
• 摩尔折射率: 85.0489 cm^3
• 极化性: 28.005783 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.19
• LOG S: -2.71
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 1