2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-{methyl[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amino}acetic acid

• ChemBase编号: 828063
• 分子式: C16H17F4N3O2
• 平均质量: 359.3186928
• 单一同位素质量: 359.12568968
• SMILES: c1(C(F)(F)F)cc(C(C(=O)O)N(CCc2cn(nc2)C)C)ccc1F
• Canonical SMILES: CN(C(c1ccc(c(c1)C(F)(F)F)F)C(=O)O)CCc1cnn(c1)C
• InChI: InChI=1S/C16H17F4N3O2/c1-22(6-5-10-8-21-23(2)9-10)14(15(24)25)11-3-4-13(17)12(7-11)16(18,19)20/h3-4,7-9,14H,5-6H2,1-2H3,(H,24,25)
• InChIKey: ZLTSZDKGONFMHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-{methyl[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amino}acetic acid
• IUPAC传统名: [4-fluoro-3-(trifluoromethyl)phenyl]({methyl[2-(1-methylpyrazol-4-yl)ethyl]amino})acetic acid
• 别名: [4-fluoro-3-(trifluoromethyl)phenyl]{methyl[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amino}acetic acid

理论计算性质

JChem

• Acid pKa: 0.7940421
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.33589584
• LogD (pH = 7.4): 0.33073157
• Log P: 0.3358015
• 摩尔折射率: 94.8917 cm^3
• 极化性: 30.625282 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.53
• LOG S: -6.05
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 7