2,4,5-trimethyl-1-(pyridin-3-yl)-1H-pyrrole-3-carbaldehyde

• ChemBase编号: 124124
• 分子式: C13H14N2O
• 平均质量: 214.26306
• 单一同位素质量: 214.11061308
• SMILES: n1(c(c(c(c1C)C)C=O)C)c1cnccc1
• Canonical SMILES: O=Cc1c(C)n(c(c1C)C)c1cccnc1
• InChI: InChI=1S/C13H14N2O/c1-9-10(2)15(11(3)13(9)8-16)12-5-4-6-14-7-12/h4-8H,1-3H3
• InChIKey: HYNPUCOFSJZMQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4,5-trimethyl-1-(pyridin-3-yl)-1H-pyrrole-3-carbaldehyde
• IUPAC传统名: 2,4,5-trimethyl-1-(pyridin-3-yl)pyrrole-3-carbaldehyde
• 别名: 2,4,5-trimethyl-1-(pyridin-3-yl)-1H-pyrrole-3-carbaldehyde

登记号

• PubChem SID: 162218477
• PubChem CID: 30030268

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.2282164
• LogD (pH = 7.4): 1.4183743
• Log P: 1.4216
• 摩尔折射率: 75.5781 cm^3
• 极化性: 24.611334 Å^3
• 极化表面积: 34.89 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true