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

• ChemBase编号: 124405
• 分子式: C14H16N2O
• 平均质量: 228.28964
• 单一同位素质量: 228.12626314
• SMILES: n1(c(c(c(c1C)C)C=O)C)Cc1cnccc1
• Canonical SMILES: O=Cc1c(C)n(c(c1C)C)Cc1cccnc1
• InChI: InChI=1S/C14H16N2O/c1-10-11(2)16(12(3)14(10)9-17)8-13-5-4-6-15-7-13/h4-7,9H,8H2,1-3H3
• InChIKey: YTGMWFUEYYPRHL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162218758
• PubChem CID: 30030292

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2380593
• LogD (pH = 7.4): 2.4058788
• Log P: 2.408653
• 摩尔折射率: 70.0938 cm^3
• 极化性: 25.681425 Å^3
• 极化表面积: 34.89 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true