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

• ChemBase编号: 569332
• 分子式: C20H17F2N3O3
• 平均质量: 385.3640864
• 单一同位素质量: 385.12379786
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)NC(c2c(cc(cc2)F)F)C(=O)O)cc1
• Canonical SMILES: OC(=O)C(c1ccc(cc1F)F)NC(=O)c1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C20H17F2N3O3/c1-11-9-12(2)25(24-11)15-6-3-13(4-7-15)19(26)23-18(20(27)28)16-8-5-14(21)10-17(16)22/h3-10,18H,1-2H3,(H,23,26)(H,27,28)
• InChIKey: AFPLFMVLRGCPAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4574819
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9617483
• LogD (pH = 7.4): -0.2659861
• Log P: 2.6893504
• 摩尔折射率: 99.0113 cm^3
• 极化性: 36.96255 Å^3
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.57
• LOG S: -5.06
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 5