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

• ChemBase编号: 755035
• 分子式: C13H16N8OS
• 平均质量: 332.38414
• 单一同位素质量: 332.11677817
• SMILES: c12nc(sc1c(nn2C)C)N1CCN(C(=O)c2nc[nH]n2)CC1
• Canonical SMILES: O=C(c1n[nH]cn1)N1CCN(CC1)c1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C13H16N8OS/c1-8-9-11(19(2)18-8)16-13(23-9)21-5-3-20(4-6-21)12(22)10-14-7-15-17-10/h7H,3-6H2,1-2H3,(H,14,15,17)
• InChIKey: WMIIDMXKQBXHHI-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-(1H-1,2,4-triazole-3-carbonyl)piperazine
• IUPAC传统名: 1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• 别名: 1,3-dimethyl-5-[4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazin-1-yl]-1H-pyrazolo[3,4-d][1,3]thiazole

理论计算性质

JChem

• Acid pKa: 8.2262
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.76322526
• LogD (pH = 7.4): 0.70491725
• Log P: 0.7641201
• 摩尔折射率: 98.2418 cm^3
• 极化性: 31.568481 Å^3
• 极化表面积: 95.83 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: 5
• 质子供体: 1
• Log P: -1.1
• LOG S: -1.99
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 2