1-[4-(dimethylamino)phenyl]-2,4,5-trimethyl-1H-pyrrole-3-carbaldehyde

• ChemBase编号: 123944
• 分子式: C16H20N2O
• 平均质量: 256.3428
• 单一同位素质量: 256.15756327
• SMILES: n1(c(c(c(c1C)C)C=O)C)c1ccc(N(C)C)cc1
• Canonical SMILES: O=Cc1c(C)n(c(c1C)C)c1ccc(cc1)N(C)C
• InChI: InChI=1S/C16H20N2O/c1-11-12(2)18(13(3)16(11)10-19)15-8-6-14(7-9-15)17(4)5/h6-10H,1-5H3
• InChIKey: UNYRTRUPCCFNCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(dimethylamino)phenyl]-2,4,5-trimethyl-1H-pyrrole-3-carbaldehyde
• IUPAC传统名: 1-[4-(dimethylamino)phenyl]-2,4,5-trimethylpyrrole-3-carbaldehyde
• 别名: 1-(4-(dimethylamino)phenyl)-2,4,5-trimethyl-1H-pyrrole-3-carbaldehyde

登记号

• PubChem SID: 162218297
• PubChem CID: 30030305

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0225985
• LogD (pH = 7.4): 2.9539924
• Log P: 2.9979
• 摩尔折射率: 92.1636 cm^3
• 极化性: 30.339666 Å^3
• 极化表面积: 25.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true