ethyl 2-(4-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}piperazin-1-yl)acetate

• ChemBase编号: 749983
• 分子式: C14H21N5O2S
• 平均质量: 323.41384
• 单一同位素质量: 323.14159594
• SMILES: c12nc(sc1c(nn2C)C)N1CCN(CC(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)CN1CCN(CC1)c1nc2c(s1)c(nn2C)C
• InChI: InChI=1S/C14H21N5O2S/c1-4-21-11(20)9-18-5-7-19(8-6-18)14-15-13-12(22-14)10(2)16-17(13)3/h4-9H2,1-3H3
• InChIKey: ZQCLWFFQFWVIJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(4-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}piperazin-1-yl)acetate
• IUPAC传统名: ethyl 2-(4-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}piperazin-1-yl)acetate
• 别名: ethyl [4-(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)piperazin-1-yl]acetate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1633313
• LogD (pH = 7.4): 1.3017304
• Log P: 1.3038136
• 摩尔折射率: 96.38 cm^3
• 极化性: 32.77203 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.76
• LOG S: -2.05
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 5