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

• ChemBase编号: 373187
• 分子式: C15H23N5S2
• 平均质量: 337.50662
• 单一同位素质量: 337.13948776
• SMILES: c12nc(sc1c(nn2C)C)N1CCN(CC1)C1CCSCC1
• Canonical SMILES: Cc1nn(c2c1sc(n2)N1CCN(CC1)C1CCSCC1)C
• InChI: InChI=1S/C15H23N5S2/c1-11-13-14(18(2)17-11)16-15(22-13)20-7-5-19(6-8-20)12-3-9-21-10-4-12/h12H,3-10H2,1-2H3
• InChIKey: QDMRMTYPNXOEDI-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-(thian-4-yl)piperazine
• IUPAC传统名: 1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-4-(thian-4-yl)piperazine
• 别名: 1,3-dimethyl-5-[4-(tetrahydro-2H-thiopyran-4-yl)piperazin-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): -0.4174546
• LogD (pH = 7.4): 1.3560072
• Log P: 2.1757886
• 摩尔折射率: 105.2308 cm^3
• 极化性: 36.13282 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: 1.88
• LOG S: -2.26
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 2