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

• ChemBase编号: 471163
• 分子式: C18H23N5S
• 平均质量: 341.47372
• 单一同位素质量: 341.16741676
• SMILES: c12nc(sc1c(nn2C)C)N1CCN(CC1)CCc1ccccc1
• Canonical SMILES: Cc1nn(c2c1sc(n2)N1CCN(CC1)CCc1ccccc1)C
• InChI: InChI=1S/C18H23N5S/c1-14-16-17(21(2)20-14)19-18(24-16)23-12-10-22(11-13-23)9-8-15-6-4-3-5-7-15/h3-7H,8-13H2,1-2H3
• InChIKey: XDOHHTFRCUABJR-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-phenylethyl)piperazine
• IUPAC传统名: 1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-4-(2-phenylethyl)piperazine
• 别名: 1,3-dimethyl-5-[4-(2-phenylethyl)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): 1.0215789
• LogD (pH = 7.4): 2.7608318
• Log P: 3.3362627
• 摩尔折射率: 110.1453 cm^3
• 极化性: 37.785416 Å^3
• 极化表面积: 37.19 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: 3
• 质子供体: 0
• Log P: 2.74
• LOG S: -3.02
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4