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

• ChemBase编号: 848065
• 分子式: C17H21N5S
• 平均质量: 327.44714
• 单一同位素质量: 327.1517667
• SMILES: c12nc(sc1c(nn2C)C)N1[C@H](CN(CC1)C)c1ccccc1
• Canonical SMILES: CN1CCN([C@H](C1)c1ccccc1)c1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C17H21N5S/c1-12-15-16(21(3)19-12)18-17(23-15)22-10-9-20(2)11-14(22)13-7-5-4-6-8-13/h4-8,14H,9-11H2,1-3H3/t14-/m1/s1
• InChIKey: ZDWPUIBQGSCIFR-CQSZACIVSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-4-methyl-2-phenylpiperazine
• IUPAC传统名: (2S)-1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-4-methyl-2-phenylpiperazine
• 别名: 1,3-dimethyl-5-[(2S)-4-methyl-2-phenylpiperazin-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): 1.0842996
• LogD (pH = 7.4): 2.7346182
• Log P: 3.1073685
• 摩尔折射率: 105.0605 cm^3
• 极化性: 36.01738 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.48
• LOG S: -2.7
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 2