ethyl 4-{6,7-dimethoxy-1-methyl-1H,4H-indeno[1,2-c]pyrazole-3-amido}benzoate

• ChemBase编号: 222480
• 分子式: C23H23N3O5
• 平均质量: 421.44582
• 单一同位素质量: 421.16377085
• SMILES: c1(c2c(n(n1)C)c1c(C2)cc(c(c1)OC)OC)C(=O)Nc1ccc(C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)NC(=O)c1nn(c2c1Cc1c2cc(c(c1)OC)OC)C
• InChI: InChI=1S/C23H23N3O5/c1-5-31-23(28)13-6-8-15(9-7-13)24-22(27)20-17-10-14-11-18(29-3)19(30-4)12-16(14)21(17)26(2)25-20/h6-9,11-12H,5,10H2,1-4H3,(H,24,27)
• InChIKey: SQPODPCPFPTZRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{6,7-dimethoxy-1-methyl-1H,4H-indeno[1,2-c]pyrazole-3-amido}benzoate
• IUPAC传统名: ethyl 4-{6,7-dimethoxy-1-methyl-4H-indeno[1,2-c]pyrazole-3-amido}benzoate

登记号

• PubChem SID: 164278390
• PubChem CID: 39378140

理论计算性质

• Acid pKa: 6.363383
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.553829
• LogD (pH = 7.4): 2.5365279
• Log P: 3.609558
• 摩尔折射率: 128.5161 cm^3
• 极化性: 44.7902 Å^3
• 极化表面积: 91.68 Å^2
• 可自由旋转的化学键: 7
• 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