(2Z)-2-cyano-3-{2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl}prop-2-enoic acid

• ChemBase编号: 252263
• 分子式: C17H13F3N2O2
• 平均质量: 334.2925296
• 单一同位素质量: 334.09291233
• SMILES: n1(c(cc(c1C)/C=C(\C(=O)O)/C#N)C)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: N#C/C(=C/c1cc(n(c1C)c1cccc(c1)C(F)(F)F)C)/C(=O)O
• InChI: InChI=1S/C17H13F3N2O2/c1-10-6-12(7-13(9-21)16(23)24)11(2)22(10)15-5-3-4-14(8-15)17(18,19)20/h3-8H,1-2H3,(H,23,24)/b13-7-
• InChIKey: XVDPUDQRMRIJHA-QPEQYQDCSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-2-cyano-3-{2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl}prop-2-enoic acid
• IUPAC传统名: (2Z)-2-cyano-3-{2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl}prop-2-enoic acid
• 别名: 2-cyano-3-{2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl}acrylic acid

登记号

• MDL号: MFCD04638791
• PubChem SID: 164308173
• PubChem CID: 2421126

理论计算性质

• Acid pKa: 2.291924
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5922465
• LogD (pH = 7.4): 0.009542681
• Log P: 3.6746
• 摩尔折射率: 94.139 cm^3
• 极化性: 30.459738 Å^3
• 极化表面积: 66.02 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): 4.494

产品相关信息

• 纯度: 95%