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

• ChemBase编号: 605088
• 分子式: C15H23N5OS
• 平均质量: 321.44102
• 单一同位素质量: 321.16233138
• SMILES: c12nc(sc1c(nn2C)C)N1CCN(C(=O)CC(C)C)CC1
• Canonical SMILES: CC(CC(=O)N1CCN(CC1)c1sc2c(n1)n(nc2C)C)C
• InChI: InChI=1S/C15H23N5OS/c1-10(2)9-12(21)19-5-7-20(8-6-19)15-16-14-13(22-15)11(3)17-18(14)4/h10H,5-9H2,1-4H3
• InChIKey: XAOJOPCPLOQPEM-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)-3-methylbutan-1-one
• IUPAC传统名: 1-(4-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}piperazin-1-yl)-3-methylbutan-1-one
• 别名: 1,3-dimethyl-5-[4-(3-methylbutanoyl)piperazin-1-yl]-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): 1.9820535
• LogD (pH = 7.4): 1.9821451
• Log P: 1.9821463
• 摩尔折射率: 98.8254 cm^3
• 极化性: 33.504166 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.6
• LOG S: -2.91
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3