2-{7-chloro-5-methyl-4-oxo-3-phenyl-3H,4H,5H-pyridazino[4,5-b]indol-1-yl}-N,N-dimethylacetamide

• ChemBase编号: 129609
• 分子式: C21H19ClN4O2
• 平均质量: 394.85416
• 单一同位素质量: 394.11965355
• SMILES: Cn1c2cc(Cl)ccc2c2c1c(=O)n(nc2CC(=O)N(C)C)c1ccccc1
• Canonical SMILES: Clc1ccc2c(c1)n(C)c1c2c(CC(=O)N(C)C)nn(c1=O)c1ccccc1
• InChI: InChI=1S/C21H19ClN4O2/c1-24(2)18(27)12-16-19-15-10-9-13(22)11-17(15)25(3)20(19)21(28)26(23-16)14-7-5-4-6-8-14/h4-11H,12H2,1-3H3
• InChIKey: HJSQVJOROCIILI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{7-chloro-5-methyl-4-oxo-3-phenyl-3H,4H,5H-pyridazino[4,5-b]indol-1-yl}-N,N-dimethylacetamide
• IUPAC传统名: 2-{7-chloro-5-methyl-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl}-N,N-dimethylacetamide
• 别名: SSR-180,575

登记号

• PubChem SID: 162223899
• PubChem CID: 9930560
• 维基百科标题: SSR-180,575

理论计算性质

• Acid pKa: 12.362876
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0957904
• LogD (pH = 7.4): 3.0957856
• Log P: 3.0957904
• 摩尔折射率: 109.2958 cm^3
• 极化性: 42.17127 Å^3
• 极化表面积: 57.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true