methyl 6,7-dimethoxy-1-methyl-1H,4H-indeno[1,2-c]pyrazole-3-carboxylate

• ChemBase编号: 222495
• 分子式: C15H16N2O4
• 平均质量: 288.29854
• 单一同位素质量: 288.111007
• SMILES: c12c(nn(c1c1c(C2)cc(c(c1)OC)OC)C)C(=O)OC
• Canonical SMILES: COc1cc2c(cc1OC)Cc1c2n(C)nc1C(=O)OC
• InChI: InChI=1S/C15H16N2O4/c1-17-14-9-7-12(20-3)11(19-2)6-8(9)5-10(14)13(16-17)15(18)21-4/h6-7H,5H2,1-4H3
• InChIKey: YQYVXGDXUVUPHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6,7-dimethoxy-1-methyl-1H,4H-indeno[1,2-c]pyrazole-3-carboxylate
• IUPAC传统名: methyl 6,7-dimethoxy-1-methyl-4H-indeno[1,2-c]pyrazole-3-carboxylate

登记号

• PubChem SID: 164278405
• PubChem CID: 39378155

理论计算性质

• Acid pKa: 8.221041
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9600407
• LogD (pH = 7.4): 1.8998164
• Log P: 1.9608654
• 摩尔折射率: 88.234 cm^3
• 极化性: 30.346087 Å^3
• 极化表面积: 62.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds