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

• ChemBase编号: 707526
• 分子式: C13H20N6OS
• 平均质量: 308.4025
• 单一同位素质量: 308.14193029
• SMILES: c12nc(sc1c(nn2C)C)N1CCN(CCC(=O)N)CC1
• Canonical SMILES: NC(=O)CCN1CCN(CC1)c1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C13H20N6OS/c1-9-11-12(17(2)16-9)15-13(21-11)19-7-5-18(6-8-19)4-3-10(14)20/h3-8H2,1-2H3,(H2,14,20)
• InChIKey: GPZUFKVKLWTCIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}piperazin-1-yl)propanamide
• IUPAC传统名: 3-(4-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}piperazin-1-yl)propanamide
• 别名: 3-[4-(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)piperazin-1-yl]propanamide

理论计算性质

JChem

• Acid pKa: 16.105078
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7937317
• LogD (pH = 7.4): -0.14267865
• Log P: 0.23118173
• 摩尔折射率: 93.3839 cm^3
• 极化性: 31.366615 Å^3
• 极化表面积: 80.28 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: 4
• 质子供体: 1
• Log P: -0.83
• LOG S: -2.05
• 极化表面积: 80.28 Å^2
• 可自由旋转的化学键: 4