Training data from https://doi.org/10.1039/C8SC04228D (2/10) · 10.1039/C8SC04228D
查看![N-isopropyl-2-[5-oxo-1-phenyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylene)-4,5-dihydro-2,3,6,10b-tetraaza-benzo[e]azulen-6-yl]-N-phenyl-acetamide 分子结构式](/api/mol/136352449/svg/360x280.svg)
HCID136352449
N-isopropyl-2-[5-oxo-1-phenyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylene)-4,5-dihydro-2,3,6,10b-tetraaza-benzo[e]azulen-6-yl]-N-phenyl-acetamide
2-[5-oxo-1-phenyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl]-N-phenyl-N-propan-2-ylacetamide
C35H29N7O2579.6 g/mol
IDENTITY
结构与身份
- 标准SMILES
- CC(C)N(C(=O)CN1C(=O)C(=Cc2c[nH]c3ncccc23)c2nnc(-c3ccccc3)n2-c2ccccc21)c1ccccc1
- InChIKey
- PELDAXFQDOJVHM-UHFFFAOYSA-N
- 分子式
- C35H29N7O2
- 平均分子量
- 579.6 g/mol
- 单同位素质量
- 579.23827319
COMPUTED
结构计算性质
- XLogP
- 5.2
- 极性表面积
- 100 Ų
- 氢键供体
- 1
- 氢键受体
- 5
- 可旋转键
- 6
- 重原子
- 44
- 形式电荷
- 0
- 复杂度
- 1,050
ALIASES
名称与别名
SCHEMBL5103947PELDAXFQDOJVHM-UHFFFAOYSA-NN-isopropyl-2-[5-oxo-1-phenyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylene)-4,5-dihydro-2,3,6,10b-tetraaza-benzo[e]azulen-6-yl]-N-phenyl-acetamide
REACTIONS
