Training data from https://doi.org/10.1039/C8SC04228D (9/10) · 10.1039/C8SC04228D
查看![4-{5-[1-(2,4-Bis-trifluoromethyl-benzyl)-1H-indazol-5-ylmethylene]-4-oxo-4,5-dihydro-thiazol-2-yl}-2-methoxycarbamoyl-piperazine-1-carboxylic acid tert-butyl ester 分子结构式](/api/mol/86654627/svg/360x280.svg)
HCID86654627
4-{5-[1-(2,4-Bis-trifluoromethyl-benzyl)-1H-indazol-5-ylmethylene]-4-oxo-4,5-dihydro-thiazol-2-yl}-2-methoxycarbamoyl-piperazine-1-carboxylic acid tert-butyl ester
tert-butyl 4-[5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-2-(methoxycarbamoyl)piperazine-1-carboxylate
C31H30F6N6O5S712.7 g/mol
IDENTITY
结构与身份
- 标准SMILES
- CONC(=O)C1CN(C2=NC(=O)C(=Cc3ccc4c(cnn4Cc4ccc(C(F)(F)F)cc4C(F)(F)F)c3)S2)CCN1C(=O)OC(C)(C)C
- InChIKey
- WVXGBOYFCISOIY-UHFFFAOYSA-N
- 分子式
- C31H30F6N6O5S
- 平均分子量
- 712.7 g/mol
- 单同位素质量
- 712.19025822
COMPUTED
结构计算性质
- XLogP
- 5.6
- 极性表面积
- 144 Ų
- 氢键供体
- 1
- 氢键受体
- 13
- 可旋转键
- 8
- 重原子
- 49
- 形式电荷
- 0
- 复杂度
- 1,320
ALIASES
名称与别名
4-{5-[1-(2,4-Bis-trifluoromethyl-benzyl)-1H-indazol-5-ylmethylene]-4-oxo-4,5-dihydro-thiazol-2-yl}-2-methoxycarbamoyl-piperazine-1-carboxylic acid tert-butyl esterSCHEMBL1993618
REACTIONS
