Training data from https://doi.org/10.1039/C8SC04228D (6/10) · 10.1039/C8SC04228D
查看![3-{4-[6-(Cyclopropylmethyl-amino)-pyridin-3-yl]-1,2,3-triazol-1-yl}-4-methyl-benzoic acid 分子结构式](/api/mol/21097294/svg/360x280.svg)
IDENTITY
结构与身份
- 标准SMILES
- Cc1ccc(C(=O)O)cc1-n1cc(-c2ccc(NCC3CC3)nc2)nn1
- InChIKey
- HRJRJDNRJFOUJC-UHFFFAOYSA-N
- 分子式
- C19H19N5O2
- 平均分子量
- 349.4 g/mol
- 单同位素质量
- 349.15387487
COMPUTED
结构计算性质
- XLogP
- 2.9
- 极性表面积
- 92.9 Ų
- 氢键供体
- 2
- 氢键受体
- 6
- 可旋转键
- 6
- 重原子
- 26
- 形式电荷
- 0
- 复杂度
- 500
ALIASES
名称与别名
SCHEMBL4039879HRJRJDNRJFOUJC-UHFFFAOYSA-N3-{4-[6-(cyclopropylmethyl-amino)-pyridin-3-yl]-1,2,3-triazol-1-yl}-4-methyl-benzoic acid
REACTIONS
相关反应
uspto-grants-2007_05 · 10.6084/m9.figshare.5104873.v1 · US07214802B2
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uspto-grants-2007_05 · 10.6084/m9.figshare.5104873.v1 · US07214802B2
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uspto-grants-2007_05 · 10.6084/m9.figshare.5104873.v1 · US07214802B2
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Training data from https://doi.org/10.1039/C8SC04228D (1/10) · 10.1039/C8SC04228D
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uspto-grants-2009_04 · 10.6084/m9.figshare.5104873.v1 · US07514458B2
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uspto-grants-2009_04 · 10.6084/m9.figshare.5104873.v1 · US07514458B2
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uspto-grants-2009_04 · 10.6084/m9.figshare.5104873.v1 · US07514458B2
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