uspto-grants-2016_09 · 10.6084/m9.figshare.5104873.v1 · US09440974B2
查看![Methanesulfonic acid 2-{5-[3-tert-butyl-5-(3-{(1S,4R)-4-[3-((S)-2-methyl-pyrrolidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yloxy]-1,2,3,4-tetrahydro-naphthalen-1-yl}-ureido)-pyrazol-1-yl]-2-chloro-phenoxy}-ethyl ester 分子结构式](/api/mol/117729585/svg/360x280.svg)
HCID117729585
Methanesulfonic acid 2-{5-[3-tert-butyl-5-(3-{(1S,4R)-4-[3-((S)-2-methyl-pyrrolidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yloxy]-1,2,3,4-tetrahydro-naphthalen-1-yl}-ureido)-pyrazol-1-yl]-2-chloro-phenoxy}-ethyl ester
2-[5-[3-tert-butyl-5-[[(1S,4R)-4-[[3-[(2S)-2-methylpyrrolidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrazol-1-yl]-2-chlorophenoxy]ethyl methanesulfonate
C38H45ClN8O6S777.3 g/mol
IDENTITY
结构与身份
- 标准SMILES
- C[C@H]1CCCN1c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccc(Cl)c(OCCOS(C)(=O)=O)c4)c4ccccc43)cn12
- InChIKey
- ABXJUCBREROOPM-RJSONGRPSA-N
- 分子式
- C38H45ClN8O6S
- 平均分子量
- 777.3 g/mol
- 单同位素质量
- 776.2871301
COMPUTED
结构计算性质
- XLogP
- 7.1
- 极性表面积
- 163 Ų
- 氢键供体
- 2
- 氢键受体
- 10
- 可旋转键
- 12
- 重原子
- 54
- 形式电荷
- 0
- 复杂度
- 1,370
物化、安全与法规信息正在同步。
ALIASES
名称与别名
SCHEMBL16279987ABXJUCBREROOPM-RJSONGRPSA-NMethanesulfonic acid 2-{5-[3-tert-butyl-5-(3-{(1S,4R)-4-[3-((S)-2-methyl-pyrrolidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yloxy]-1,2,3,4-tetrahydro-naphthalen-1-yl}-ureido)-pyrazol-1-yl]-2-chloro-phenoxy}-ethyl ester
REACTIONS
