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

• ChemBase编号: 709660
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: c12nc(sc1c(nn2C)C)N1CC(=O)N(Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)c1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C18H21N5O2S/c1-12-16-17(21(2)20-12)19-18(26-16)23-8-7-22(15(24)11-23)10-13-5-4-6-14(9-13)25-3/h4-6,9H,7-8,10-11H2,1-3H3
• InChIKey: PGCWEINNTYBNNL-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}-1-[(3-methoxyphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-1-[(3-methoxyphenyl)methyl]piperazin-2-one
• 别名: 4-(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)-1-(3-methoxybenzyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 18.435291
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9895933
• LogD (pH = 7.4): 1.9896774
• Log P: 1.9896785
• 摩尔折射率: 111.5346 cm^3
• 极化性: 38.249413 Å^3
• 极化表面积: 63.49 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: 0
• Log P: 1.5
• LOG S: -3.19
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 4