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

• ChemBase编号: 372887
• 分子式: C17H20FN5S
• 平均质量: 345.4376032
• 单一同位素质量: 345.14234489
• SMILES: c12nc(sc1c(nn2C)C)N1CCN(Cc2ccc(F)cc2)CC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCN(CC1)c1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C17H20FN5S/c1-12-15-16(21(2)20-12)19-17(24-15)23-9-7-22(8-10-23)11-13-3-5-14(18)6-4-13/h3-6H,7-11H2,1-2H3
• InChIKey: CMTAWNOBYQNHSI-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-[(4-fluorophenyl)methyl]piperazine
• IUPAC传统名: 1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-4-[(4-fluorophenyl)methyl]piperazine
• 别名: 5-[4-(4-fluorobenzyl)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: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8013525
• LogD (pH = 7.4): 3.0770786
• Log P: 3.1903033
• 摩尔折射率: 105.6067 cm^3
• 极化性: 35.692074 Å^3
• 极化表面积: 37.19 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: 3
• 质子供体: 0
• Log P: 2.38
• LOG S: -2.74
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 3