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

• ChemBase编号: 846036
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: c12nc(sc1c(nn2C)C)N1CCN(C(=O)COc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1sc2c(n1)n(nc2C)C)COc1ccccc1
• InChI: InChI=1S/C18H21N5O2S/c1-13-16-17(21(2)20-13)19-18(26-16)23-10-8-22(9-11-23)15(24)12-25-14-6-4-3-5-7-14/h3-7H,8-12H2,1-2H3
• InChIKey: ACTQEYDSPGXPQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}piperazin-1-yl)-2-phenoxyethan-1-one
• IUPAC传统名: 1-(4-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}piperazin-1-yl)-2-phenoxyethanone
• 别名: 1,3-dimethyl-5-[4-(phenoxyacetyl)piperazin-1-yl]-1H-pyrazolo[3,4-d][1,3]thiazole

理论计算性质

JChem

• Acid pKa: 16.5628
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0668335
• LogD (pH = 7.4): 2.066925
• Log P: 2.0669262
• 摩尔折射率: 111.011 cm^3
• 极化性: 38.253456 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: 1.54
• LOG S: -3.22
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 4