2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-{[2-(1,1,2,2-tetrafluoroethoxy)phenyl]formamido}acetic acid

• ChemBase编号: 727528
• 分子式: C16H15F4N3O4
• 平均质量: 389.3016128
• 单一同位素质量: 389.09986886
• SMILES: c1(C(NC(=O)c2c(OC(C(F)F)(F)F)cccc2)C(=O)O)c([nH]nc1C)C
• Canonical SMILES: O=C(c1ccccc1OC(C(F)F)(F)F)NC(c1c(C)n[nH]c1C)C(=O)O
• InChI: InChI=1S/C16H15F4N3O4/c1-7-11(8(2)23-22-7)12(14(25)26)21-13(24)9-5-3-4-6-10(9)27-16(19,20)15(17)18/h3-6,12,15H,1-2H3,(H,21,24)(H,22,23)(H,25,26)
• InChIKey: BXAWGFWVQGABAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-{[2-(1,1,2,2-tetrafluoroethoxy)phenyl]formamido}acetic acid
• IUPAC传统名: (3,5-dimethyl-1H-pyrazol-4-yl)({[2-(1,1,2,2-tetrafluoroethoxy)phenyl]formamido})acetic acid
• 别名: (3,5-dimethyl-1H-pyrazol-4-yl){[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]amino}acetic acid

理论计算性质

JChem

• Acid pKa: 3.7155285
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.26280054
• LogD (pH = 7.4): -1.1204913
• Log P: 1.6886927
• 摩尔折射率: 85.4929 cm^3
• 极化性: 31.095453 Å^3
• 极化表面积: 104.31 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: 5
• 质子供体: 3
• Log P: 2.79
• LOG S: -4.42
• 极化表面积: 104.31 Å^2
• 可自由旋转的化学键: 6