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

• ChemBase编号: 484494
• 分子式: C13H19N5O2S
• 平均质量: 309.38726
• 单一同位素质量: 309.12594587
• SMILES: c12nc(sc1c(nn2C)C)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)c1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C13H19N5O2S/c1-4-20-13(19)18-7-5-17(6-8-18)12-14-11-10(21-12)9(2)15-16(11)3/h4-8H2,1-3H3
• InChIKey: RSVYGTHKGIRHKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5260291
• LogD (pH = 7.4): 1.5261205
• Log P: 1.5261217
• 摩尔折射率: 91.4211 cm^3
• 极化性: 30.568811 Å^3
• 极化表面积: 63.49 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: 4
• 质子供体: 0
• Log P: 0.82
• LOG S: -2.16
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 3