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

• ChemBase编号: 121356
• 分子式: C12H11N3O2
• 平均质量: 229.23464
• 单一同位素质量: 229.08512661
• SMILES: c12c(n(c3c1cc(cc3)OC)C)c(=O)[nH]nc2
• Canonical SMILES: COc1ccc2c(c1)c1cn[nH]c(=O)c1n2C
• InChI: InChI=1S/C12H11N3O2/c1-15-10-4-3-7(17-2)5-8(10)9-6-13-14-12(16)11(9)15/h3-6H,1-2H3,(H,14,16)
• InChIKey: SUCRXNHSPRVXHR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162215709
• PubChem CID: 3769532

理论计算性质

• Acid pKa: 12.121574
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0746566
• LogD (pH = 7.4): 1.0746496
• Log P: 1.0746568
• 摩尔折射率: 64.5014 cm^3
• 极化性: 24.47772 Å^3
• 极化表面积: 55.62 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true