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

• ChemBase编号: 363258
• 分子式: C14H20N8S
• 平均质量: 332.4272
• 单一同位素质量: 332.15316368
• SMILES: c12nc(sc1c(nn2C)C)N1CCN(CCn2ncnc2)CC1
• Canonical SMILES: Cc1nn(c2c1sc(n2)N1CCN(CC1)CCn1ncnc1)C
• InChI: InChI=1S/C14H20N8S/c1-11-12-13(19(2)18-11)17-14(23-12)21-6-3-20(4-7-21)5-8-22-10-15-9-16-22/h9-10H,3-8H2,1-2H3
• InChIKey: LYZMJHWDZDGSFD-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-(1H-1,2,4-triazol-1-yl)ethyl]piperazine
• IUPAC传统名: 1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine
• 别名: 1,3-dimethyl-5-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]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): -0.70040447
• LogD (pH = 7.4): 0.70288795
• Log P: 0.8661896
• 摩尔折射率: 112.9442 cm^3
• 极化性: 33.756763 Å^3
• 极化表面积: 67.9 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: 5
• 质子供体: 0
• Log P: 0.02
• LOG S: -1.94
• 极化表面积: 67.9 Å^2
• 可自由旋转的化学键: 4