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

• ChemBase编号: 462293
• 分子式: C15H21N7S
• 平均质量: 331.43914
• 单一同位素质量: 331.15791471
• SMILES: c12nc(sc1c(nn2C)C)N1CCN(Cc2n(ccn2)C)CC1
• Canonical SMILES: Cc1nn(c2c1sc(n2)N1CCN(CC1)Cc1nccn1C)C
• InChI: InChI=1S/C15H21N7S/c1-11-13-14(20(3)18-11)17-15(23-13)22-8-6-21(7-9-22)10-12-16-4-5-19(12)2/h4-5H,6-10H2,1-3H3
• InChIKey: NAHYWIJDWDSEDQ-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-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine
• IUPAC传统名: 1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-4-[(1-methylimidazol-2-yl)methyl]piperazine
• 别名: 1,3-dimethyl-5-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}-1H-pyrazolo[3,4-d][1,3]thiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.47892258
• LogD (pH = 7.4): 1.1977799
• Log P: 1.2259738
• 摩尔折射率: 102.5688 cm^3
• 极化性: 34.61555 Å^3
• 极化表面积: 55.01 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: 4
• 质子供体: 0
• Log P: 0.92
• LOG S: -1.4
• 极化表面积: 55.01 Å^2
• 可自由旋转的化学键: 3