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

• ChemBase编号: 414655
• 分子式: C14H21N5S
• 平均质量: 291.41504
• 单一同位素质量: 291.1517667
• SMILES: c12nc(sc1c(nn2C)C)N1CCN(CC(=C)C)CC1
• Canonical SMILES: CC(=C)CN1CCN(CC1)c1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C14H21N5S/c1-10(2)9-18-5-7-19(8-6-18)14-15-13-12(20-14)11(3)16-17(13)4/h1,5-9H2,2-4H3
• InChIKey: MBTJTABKRNJBJU-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-methylprop-2-en-1-yl)piperazine
• IUPAC传统名: 1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-4-(2-methylprop-2-en-1-yl)piperazine
• 别名: 1,3-dimethyl-5-[4-(2-methylprop-2-en-1-yl)piperazin-1-yl]-1H-pyrazolo[3,4-d][1,3]thiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6214578
• LogD (pH = 7.4): 2.0954208
• Log P: 2.2977393
• 摩尔折射率: 94.2224 cm^3
• 极化性: 31.711216 Å^3
• 极化表面积: 37.19 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: 3
• 质子供体: 0
• Log P: 2.13
• LOG S: -2.14
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 3