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

• ChemBase编号: 537158
• 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(Cc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1CN1CCN(CC1)c1nc2c(s1)c(nn2C)C
• InChI: InChI=1S/C18H23N5OS/c1-13-16-17(21(2)20-13)19-18(25-16)23-10-8-22(9-11-23)12-14-6-4-5-7-15(14)24-3/h4-7H,8-12H2,1-3H3
• InChIKey: QSEHZCWNCVGPJP-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-methoxyphenyl)methyl]piperazine
• IUPAC传统名: 1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-4-[(2-methoxyphenyl)methyl]piperazine
• 别名: 5-[4-(2-methoxybenzyl)piperazin-1-yl]-1,3-dimethyl-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): 1.3396904
• LogD (pH = 7.4): 2.731862
• Log P: 2.8899302
• 摩尔折射率: 111.8535 cm^3
• 极化性: 38.53862 Å^3
• 极化表面积: 46.42 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: 4
• 质子供体: 0
• Log P: 2.24
• LOG S: -2.71
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 4