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

• ChemBase编号: 259417
• 分子式: C13H12F3N3O2
• 平均质量: 299.2484896
• 单一同位素质量: 299.0881613
• SMILES: n1(nc(c(c1C)CC(=O)O)C)c1ncc(C(F)(F)F)cc1
• Canonical SMILES: OC(=O)Cc1c(C)nn(c1C)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C13H12F3N3O2/c1-7-10(5-12(20)21)8(2)19(18-7)11-4-3-9(6-17-11)13(14,15)16/h3-4,6H,5H2,1-2H3,(H,20,21)
• InChIKey: GPQOAFUQAGXDHY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD09044157
• PubChem SID: 164315327
• PubChem CID: 16771850

理论计算性质

• Acid pKa: 3.7800946
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.49370825
• LogD (pH = 7.4): -1.0183476
• Log P: 2.029493
• 摩尔折射率: 69.5988 cm^3
• 极化性: 24.86346 Å^3
• 极化表面积: 68.01 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

• 熔点: 142 - 144°C
• 疏水性(logP): 1.968

产品相关信息

• 纯度: 95%