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

• ChemBase编号: 824706
• 分子式: C15H18N6S
• 平均质量: 314.40862
• 单一同位素质量: 314.13136561
• SMILES: c12nc(sc1c(nn2C)C)N1CCN(c2ccncc2)CC1
• Canonical SMILES: Cc1nn(c2c1sc(n2)N1CCN(CC1)c1ccncc1)C
• InChI: InChI=1S/C15H18N6S/c1-11-13-14(19(2)18-11)17-15(22-13)21-9-7-20(8-10-21)12-3-5-16-6-4-12/h3-6H,7-10H2,1-2H3
• InChIKey: HQKVXMBYKGTIHH-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-(pyridin-4-yl)piperazine
• IUPAC传统名: 1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-4-(pyridin-4-yl)piperazine
• 别名: 1,3-dimethyl-5-(4-pyridin-4-ylpiperazin-1-yl)-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): 1.0135527
• LogD (pH = 7.4): 1.1619512
• Log P: 1.9965761
• 摩尔折射率: 99.1193 cm^3
• 极化性: 32.903526 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.11
• LOG S: -2.44
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 2