ethyl 5-methoxy-3-oxo-2,3-dihydro-1H-indazole-1-carboxylate

• ChemBase编号: 802391
• 分子式: C11H12N2O4
• 平均质量: 236.22398
• 单一同位素质量: 236.07970687
• SMILES: c1(=O)[nH]n(c2ccc(cc12)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)n1[nH]c(=O)c2c1ccc(c2)OC
• InChI: InChI=1S/C11H12N2O4/c1-3-17-11(15)13-9-5-4-7(16-2)6-8(9)10(14)12-13/h4-6H,3H2,1-2H3,(H,12,14)
• InChIKey: NCLNVVRXSIFTJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-methoxy-3-oxo-2,3-dihydro-1H-indazole-1-carboxylate
• IUPAC传统名: ethyl 5-methoxy-3-oxo-2H-indazole-1-carboxylate
• 别名: ETHYL 5-METHOXY-3-OXO-2,3-DIHYDRO-1H-INDAZOLE-1-CARBOXYLATE

理论计算性质

• Acid pKa: 10.818088
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.96125144
• LogD (pH = 7.4): 0.96110636
• Log P: 0.9612533
• 摩尔折射率: 59.454 cm^3
• 极化性: 22.457647 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%