1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-4-(2-methoxyethyl)piperazine

• ChemBase编号: 514185
• 分子式: C13H21N5OS
• 平均质量: 295.40374
• 单一同位素质量: 295.14668132
• SMILES: c12nc(sc1c(nn2C)C)N1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCN(CC1)c1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C13H21N5OS/c1-10-11-12(16(2)15-10)14-13(20-11)18-6-4-17(5-7-18)8-9-19-3/h4-9H2,1-3H3
• InChIKey: IPMKJBKBZZOIEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-4-(2-methoxyethyl)piperazine
• IUPAC传统名: 1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-4-(2-methoxyethyl)piperazine
• 别名: 5-[4-(2-methoxyethyl)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: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.38823673
• LogD (pH = 7.4): 1.0783849
• Log P: 1.2761527
• 摩尔折射率: 91.8212 cm^3
• 极化性: 30.827353 Å^3
• 极化表面积: 46.42 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: 0.53
• LOG S: -0.8
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 4