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

• ChemBase编号: 545270
• 分子式: C15H23N5OS
• 平均质量: 321.44102
• 单一同位素质量: 321.16233138
• SMILES: c12nc(sc1c(nn2C)C)N1C(C(=O)N(CC1)CC(C)C)C
• Canonical SMILES: CC(CN1CCN(C(C1=O)C)c1sc2c(n1)n(nc2C)C)C
• InChI: InChI=1S/C15H23N5OS/c1-9(2)8-19-6-7-20(11(4)14(19)21)15-16-13-12(22-15)10(3)17-18(13)5/h9,11H,6-8H2,1-5H3
• InChIKey: XOUHZPHBLZGKKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-3-methyl-1-(2-methylpropyl)piperazin-2-one
• IUPAC传统名: 4-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-3-methyl-1-(2-methylpropyl)piperazin-2-one
• 别名: 4-(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)-1-isobutyl-3-methylpiperazin-2-one

理论计算性质

JChem

• Acid pKa: 19.659803
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2358618
• LogD (pH = 7.4): 2.235943
• Log P: 2.235944
• 摩尔折射率: 98.6969 cm^3
• 极化性: 33.504406 Å^3
• 极化表面积: 54.26 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: 3
• 质子供体: 0
• Log P: 1.73
• LOG S: -3.02
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3