1-(pyridin-2-ylmethyl)-4-(trifluoromethyl)-1H-pyrrole-3-carboxylic acid

• ChemBase编号: 264402
• 分子式: C12H9F3N2O2
• 平均质量: 270.2072696
• 单一同位素质量: 270.0616122
• SMILES: c1(c(cn(c1)Cc1ncccc1)C(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)c1cn(cc1C(F)(F)F)Cc1ccccn1
• InChI: InChI=1S/C12H9F3N2O2/c13-12(14,15)10-7-17(6-9(10)11(18)19)5-8-3-1-2-4-16-8/h1-4,6-7H,5H2,(H,18,19)
• InChIKey: UFIALCJVWDFKJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyridin-2-ylmethyl)-4-(trifluoromethyl)-1H-pyrrole-3-carboxylic acid
• IUPAC传统名: 1-(pyridin-2-ylmethyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid
• 别名: 1-(pyridin-2-ylmethyl)-4-(trifluoromethyl)-1H-pyrrole-3-carboxylic acid

登记号

• MDL号: MFCD14705599
• PubChem SID: 164320312
• PubChem CID: 47002197

理论计算性质

• Acid pKa: 3.4036076
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.48299313
• LogD (pH = 7.4): -0.90683025
• Log P: 1.0166762
• 摩尔折射率: 60.8769 cm^3
• 极化性: 22.11094 Å^3
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.321

产品相关信息

• 纯度: 95%