HCID10135994

6-[N-(5-Bromo-2-(2-methylprop-2-en-1-yloxy)benzyl)-N-ethylamino]pyridazine-3-carboxylic acid

6-[[5-bromo-2-(2-methylprop-2-enoxy)phenyl]methyl-ethylamino]pyridazine-3-carboxylic acid

C18H20BrN3O3406.3 g/mol

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IDENTITY

结构与身份

标准SMILES: C=C(C)COc1ccc(Br)cc1CN(CC)c1ccc(C(=O)O)nn1
InChIKey: MWDHXQHPYUSSHZ-UHFFFAOYSA-N
分子式: C18H20BrN3O3
平均分子量: 406.3 g/mol
单同位素质量: 405.0688

COMPUTED

结构计算性质

已同步

XLogP: 4
极性表面积: 75.6 Å²
氢键供体: 1
氢键受体: 6
可旋转键: 8
重原子: 25
形式电荷: 0
复杂度: 463

ALIASES

名称与别名

共 4 条

SCHEMBL1901395MWDHXQHPYUSSHZ-UHFFFAOYSA-N6-[N-(5-Bromo-2-(2-methylprop-2-enyloxy)benzyl)-N-ethylamino]pyridazin-3-carboxylic acid6-[N-(5-Bromo-2-(2-methylprop-2-en-1-yloxy)benzyl)-N-ethylamino]pyridazine-3-carboxylic acid

REACTIONS

相关反应

6 条

Training data from https://doi.org/10.1039/C8SC04228D (9/10) · 10.1039/C8SC04228D

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Test data from https://doi.org/10.1039/C8SC04228D · 10.1039/C8SC04228D

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uspto-grants-2000_08 · 10.6084/m9.figshare.5104873.v1 · US06100258

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uspto-grants-2000_08 · 10.6084/m9.figshare.5104873.v1 · US06100258

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uspto-grants-2000_08 · 10.6084/m9.figshare.5104873.v1 · US06100258

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Training data from https://doi.org/10.1039/C8SC04228D (4/10) · 10.1039/C8SC04228D

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