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

• ChemBase编号: 598842
• 分子式: C17H22N6S
• 平均质量: 342.46178
• 单一同位素质量: 342.16266573
• SMILES: c12nc(sc1c(nn2C)C)N1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: Cc1cccnc1CN1CCN(CC1)c1nc2c(s1)c(nn2C)C
• InChI: InChI=1S/C17H22N6S/c1-12-5-4-6-18-14(12)11-22-7-9-23(10-8-22)17-19-16-15(24-17)13(2)20-21(16)3/h4-6H,7-11H2,1-3H3
• InChIKey: FCJCLOCEZFTQPI-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-[(3-methylpyridin-2-yl)methyl]piperazine
• IUPAC传统名: 1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-4-[(3-methylpyridin-2-yl)methyl]piperazine
• 别名: 1,3-dimethyl-5-{4-[(3-methylpyridin-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): 1.4551808
• LogD (pH = 7.4): 2.3812594
• Log P: 2.4248223
• 摩尔折射率: 107.7524 cm^3
• 极化性: 36.88791 Å^3
• 极化表面积: 50.08 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: 1.29
• LOG S: -0.49
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3