(2Z)-3-{1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethyl-1H-pyrrol-3-yl}-2-cyanoprop-2-enoic acid

• ChemBase编号: 233311
• 分子式: C17H12ClF3N2O2
• 平均质量: 368.7375896
• 单一同位素质量: 368.05393997
• SMILES: n1(c(cc(c1C)/C=C(\C(=O)O)/C#N)C)c1cc(C(F)(F)F)c(cc1)Cl
• Canonical SMILES: N#C/C(=C/c1cc(n(c1C)c1ccc(c(c1)C(F)(F)F)Cl)C)/C(=O)O
• InChI: InChI=1S/C17H12ClF3N2O2/c1-9-5-11(6-12(8-22)16(24)25)10(2)23(9)13-3-4-15(18)14(7-13)17(19,20)21/h3-7H,1-2H3,(H,24,25)/b12-6-
• InChIKey: MUJGZJLSDPJPEO-SDQBBNPISA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-3-{1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethyl-1H-pyrrol-3-yl}-2-cyanoprop-2-enoic acid
• IUPAC传统名: (2Z)-3-{1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl}-2-cyanoprop-2-enoic acid
• 别名: (2Z)-3-{1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethyl-1H-pyrrol-3-yl}-2-cyanoacrylic acid

登记号

• MDL号: MFCD05262773
• PubChem SID: 164289221
• PubChem CID: 2106674

理论计算性质

• Acid pKa: 2.1332898
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9974186
• LogD (pH = 7.4): 0.5227256
• Log P: 4.1926
• 摩尔折射率: 98.9438 cm^3
• 极化性: 32.420826 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): 5.025

产品相关信息

• 纯度: 95%