7,8-dimethoxy-5-methyl-3H,4H,5H-pyridazino[4,5-b]indol-4-one

• ChemBase编号: 121355
• 分子式: C13H13N3O3
• 平均质量: 259.26062
• 单一同位素质量: 259.09569129
• SMILES: c12c(n(c3c1cc(c(c3)OC)OC)C)c(=O)[nH]nc2
• Canonical SMILES: COc1cc2c(cc1OC)c1c(n2C)c(=O)[nH]nc1
• InChI: InChI=1S/C13H13N3O3/c1-16-9-5-11(19-3)10(18-2)4-7(9)8-6-14-15-13(17)12(8)16/h4-6H,1-3H3,(H,15,17)
• InChIKey: IWGHSQFFEMNUTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7,8-dimethoxy-5-methyl-3H,4H,5H-pyridazino[4,5-b]indol-4-one
• IUPAC传统名: 7,8-dimethoxy-5-methyl-3H-pyridazino[4,5-b]indol-4-one
• 别名: 7,8-dimethoxy-5-methyl-3H-pyridazino[4,5-b]indol-4(5H)-one

登记号

• PubChem SID: 162215708
• PubChem CID: 71308122

理论计算性质

• Acid pKa: 12.149767
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9169853
• LogD (pH = 7.4): 0.9169787
• Log P: 0.9169856
• 摩尔折射率: 70.9646 cm^3
• 极化性: 27.006 Å^3
• 极化表面积: 64.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true