ethyl 2,5-dimethyl-1-(pyridin-4-ylmethyl)-1H-pyrrole-3-carboxylate

• ChemBase编号: 86332
• 分子式: C15H18N2O2
• 平均质量: 258.31562
• 单一同位素质量: 258.13682783
• SMILES: n1(c(c(cc1C)C(=O)OCC)C)Cc1ccncc1
• Canonical SMILES: CCOC(=O)c1cc(n(c1C)Cc1ccncc1)C
• InChI: InChI=1S/C15H18N2O2/c1-4-19-15(18)14-9-11(2)17(12(14)3)10-13-5-7-16-8-6-13/h5-9H,4,10H2,1-3H3
• InChIKey: TXRQXFLJMCNBHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2,5-dimethyl-1-(pyridin-4-ylmethyl)-1H-pyrrole-3-carboxylate
• IUPAC传统名: ethyl 2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrole-3-carboxylate
• 别名: ethyl 2,5-dimethyl-1-(4-pyridylmethyl)-1H-pyrrole-3-carboxylate

登记号

• CAS号: 175276-53-6
• MDL号: MFCD00204224
• PubChem SID: 162073448
• PubChem CID: 2742172

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2677872
• LogD (pH = 7.4): 2.5376685
• Log P: 2.5430143
• 摩尔折射率: 75.2425 cm^3
• 极化性: 28.283915 Å^3
• 极化表面积: 44.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 90%