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

• ChemBase编号: 356413
• 分子式: C15H23N5OS
• 平均质量: 321.44102
• 单一同位素质量: 321.16233138
• SMILES: c12nc(sc1c(nn2C)C)N1CCN(CC2OCCC2)CC1
• Canonical SMILES: Cc1nn(c2c1sc(n2)N1CCN(CC1)CC1CCCO1)C
• InChI: InChI=1S/C15H23N5OS/c1-11-13-14(18(2)17-11)16-15(22-13)20-7-5-19(6-8-20)10-12-4-3-9-21-12/h12H,3-10H2,1-2H3
• InChIKey: TWVUYFICOAMXAR-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-(oxolan-2-ylmethyl)piperazine
• IUPAC传统名: 1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-4-(oxolan-2-ylmethyl)piperazine
• 别名: 1,3-dimethyl-5-[4-(tetrahydrofuran-2-ylmethyl)piperazin-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): -0.05871491
• LogD (pH = 7.4): 1.4869479
• Log P: 1.7417173
• 摩尔折射率: 99.0324 cm^3
• 极化性: 33.77836 Å^3
• 极化表面积: 46.42 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: 0.79
• LOG S: -1.21
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 3