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

• ChemBase编号: 316187
• 分子式: C14H19N7OS
• 平均质量: 333.41196
• 单一同位素质量: 333.13717926
• SMILES: c12nc(sc1c(nn2C)C)N1CCN(Cc2nc(on2)C)CC1
• Canonical SMILES: Cc1onc(n1)CN1CCN(CC1)c1nc2c(s1)c(nn2C)C
• InChI: InChI=1S/C14H19N7OS/c1-9-12-13(19(3)17-9)16-14(23-12)21-6-4-20(5-7-21)8-11-15-10(2)22-18-11/h4-8H2,1-3H3
• InChIKey: JTOUHDTVOPRDDD-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-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine
• IUPAC传统名: 1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine
• 别名: 1,3-dimethyl-5-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}-1H-pyrazolo[3,4-d][1,3]thiazole

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5216335
• LogD (pH = 7.4): 1.6119044
• Log P: 1.6131855
• 摩尔折射率: 99.9578 cm^3
• 极化性: 32.97285 Å^3
• 极化表面积: 76.11 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: 6
• 质子供体: 0
• Log P: 0.82
• LOG S: -1.32
• 极化表面积: 76.11 Å^2
• 可自由旋转的化学键: 3