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

• ChemBase编号: 750067
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: c12nc(sc1c(nn2C)C)N1C(C(=O)N(CC1)Cc1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(C(C1=O)C)c1nc2c(s1)c(nn2C)C
• InChI: InChI=1S/C19H23N5OS/c1-12-5-7-15(8-6-12)11-23-9-10-24(14(3)18(23)25)19-20-17-16(26-19)13(2)21-22(17)4/h5-8,14H,9-11H2,1-4H3
• InChIKey: XKRYHHALUMBEEW-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-[(4-methylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-3-methyl-1-[(4-methylphenyl)methyl]piperazin-2-one
• 别名: 4-(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)-3-methyl-1-(4-methylbenzyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 19.61271
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.229453
• LogD (pH = 7.4): 3.2295344
• Log P: 3.2295353
• 摩尔折射率: 114.6065 cm^3
• 极化性: 39.314842 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: 2.54
• LOG S: -4.06
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3