ethyl 1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}piperidine-4-carboxylate

• ChemBase编号: 791135
• 分子式: C14H20N4O2S
• 平均质量: 308.3992
• 单一同位素质量: 308.1306969
• SMILES: c12nc(sc1c(nn2C)C)N1CCC(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)c1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C14H20N4O2S/c1-4-20-13(19)10-5-7-18(8-6-10)14-15-12-11(21-14)9(2)16-17(12)3/h10H,4-8H2,1-3H3
• InChIKey: PMBCZIREMPRVKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}piperidine-4-carboxylate
• 别名: ethyl 1-(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)piperidine-4-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0517263
• LogD (pH = 7.4): 2.0518203
• Log P: 2.0518215
• 摩尔折射率: 92.6272 cm^3
• 极化性: 31.24248 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.88
• LOG S: -3.06
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4