HCID46202062

2-{1-[(4-tert-Butylphenyl)sulfonyl]piperidin-4-yl}-5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2,4-dihydro-3H-pyrazol-3-one

2-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-5-(3,4-dimethoxyphenyl)-4,4-dimethylpyrazol-3-one

C28H37N3O5S527.7 g/mol

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IDENTITY

结构与身份

标准SMILES: COc1ccc(C2=NN(C3CCN(S(=O)(=O)c4ccc(C(C)(C)C)cc4)CC3)C(=O)C2(C)C)cc1OC
InChIKey: JVPMQAQMIRUYCN-UHFFFAOYSA-N
分子式: C28H37N3O5S
平均分子量: 527.7 g/mol
单同位素质量: 527.24539246

COMPUTED

结构计算性质

已同步

XLogP: 5.3
极性表面积: 96.9 Å²
氢键供体: 0
氢键受体: 7
可旋转键: 7
重原子: 37
形式电荷: 0
复杂度: 951

ALIASES

名称与别名

共 3 条

SCHEMBL2325525JVPMQAQMIRUYCN-UHFFFAOYSA-N2-{1-[(4-tert-Butylphenyl)sulfonyl]piperidin-4-yl}-5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2,4-dihydro-3H-pyrazol-3-one

REACTIONS

参与反应

3 条

uspto-grants-2016_05 · 10.6084/m9.figshare.5104873.v1 · US09340522B2

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Training data from https://doi.org/10.1039/C8SC04228D (7/10) · 10.1039/C8SC04228D

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uspto-grants-2013_12 · 10.6084/m9.figshare.5104873.v1 · US08609848B2

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