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

• ChemBase编号: 456759
• 分子式: C18H23N5OS
• 平均质量: 357.47312
• 单一同位素质量: 357.16233138
• SMILES: c12nc(sc1c(nn2C)C)N1CCN(CC1)CCOc1ccccc1
• Canonical SMILES: Cc1nn(c2c1sc(n2)N1CCN(CC1)CCOc1ccccc1)C
• InChI: InChI=1S/C18H23N5OS/c1-14-16-17(21(2)20-14)19-18(25-16)23-10-8-22(9-11-23)12-13-24-15-6-4-3-5-7-15/h3-7H,8-13H2,1-2H3
• InChIKey: BINAVCITBBXCJR-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-phenoxyethyl)piperazine
• IUPAC传统名: 1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-4-(2-phenoxyethyl)piperazine
• 别名: 1,3-dimethyl-5-[4-(2-phenoxyethyl)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): 1.1900307
• LogD (pH = 7.4): 2.7229512
• Log P: 2.9671779
• 摩尔折射率: 111.3299 cm^3
• 极化性: 38.543034 Å^3
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.6
• LOG S: -3.02
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 5