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

• ChemBase编号: 404916
• 分子式: C16H15F4N3O4
• 平均质量: 389.3016128
• 单一同位素质量: 389.09986886
• SMILES: n1(nc(c(c1C)NC(=O)c1c(OC(C(F)F)(F)F)cccc1)C)CC(=O)O
• Canonical SMILES: OC(=O)Cn1nc(c(c1C)NC(=O)c1ccccc1OC(C(F)F)(F)F)C
• InChI: InChI=1S/C16H15F4N3O4/c1-8-13(9(2)23(22-8)7-12(24)25)21-14(26)10-5-3-4-6-11(10)27-16(19,20)15(17)18/h3-6,15H,7H2,1-2H3,(H,21,26)(H,24,25)
• InChIKey: MCRYSAFHTIQZEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.268535
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.11133336
• LogD (pH = 7.4): -0.99890864
• Log P: 2.0532756
• 摩尔折射率: 97.9094 cm^3
• 极化性: 31.258308 Å^3
• 极化表面积: 93.45 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: 2
• Log P: 1.9
• LOG S: -3.66
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 6