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

• ChemBase编号: 272126
• 分子式: C11H7ClF3N3O3
• 平均质量: 321.6397896
• 单一同位素质量: 321.01280344
• SMILES: N1(c2ncc(C(F)(F)F)cc2Cl)N=C(CC1=O)CC(=O)O
• Canonical SMILES: OC(=O)CC1=NN(C(=O)C1)c1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C11H7ClF3N3O3/c12-7-1-5(11(13,14)15)4-16-10(7)18-8(19)2-6(17-18)3-9(20)21/h1,4H,2-3H2,(H,20,21)
• InChIKey: TVHIZACBZFKAKL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD13665465
• PubChem SID: 164328036
• PubChem CID: 43348636

理论计算性质

• Acid pKa: 3.1144335
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.07964991
• LogD (pH = 7.4): -1.1817216
• Log P: 2.2776074
• 摩尔折射率: 64.7717 cm^3
• 极化性: 23.922394 Å^3
• 极化表面积: 82.86 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: 173 - 175°C
• 疏水性(logP): 1.298

产品相关信息

• 纯度: 95%