3-(4-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}piperazin-1-yl)-1λ6-thiolane-1,1-dione

• ChemBase编号: 846516
• 分子式: C14H21N5O2S2
• 平均质量: 355.47884
• 单一同位素质量: 355.11366694
• SMILES: c12nc(sc1c(nn2C)C)N1CCN(C2CS(=O)(=O)CC2)CC1
• Canonical SMILES: Cc1nn(c2c1sc(n2)N1CCN(CC1)C1CCS(=O)(=O)C1)C
• InChI: InChI=1S/C14H21N5O2S2/c1-10-12-13(17(2)16-10)15-14(22-12)19-6-4-18(5-7-19)11-3-8-23(20,21)9-11/h11H,3-9H2,1-2H3
• InChIKey: QPXWCIUQHDYWKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}piperazin-1-yl)-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-(4-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}piperazin-1-yl)-1λ^6-thiolane-1,1-dione
• 别名: 5-[4-(1,1-dioxidotetrahydro-3-thienyl)piperazin-1-yl]-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazole

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.21089429
• LogD (pH = 7.4): 0.09744716
• Log P: 0.1032119
• 摩尔折射率: 101.3287 cm^3
• 极化性: 35.472195 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.33
• LOG S: -0.5
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 2