1-[(dimethylcarbamoyl)methyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid

• ChemBase编号: 283567
• 分子式: C9H10F3N3O3
• 平均质量: 265.1892096
• 单一同位素质量: 265.06742586
• SMILES: n1(c(cc(n1)C(F)(F)F)C(=O)O)CC(=O)N(C)C
• Canonical SMILES: CN(C(=O)Cn1nc(cc1C(=O)O)C(F)(F)F)C
• InChI: InChI=1S/C9H10F3N3O3/c1-14(2)7(16)4-15-5(8(17)18)3-6(13-15)9(10,11)12/h3H,4H2,1-2H3,(H,17,18)
• InChIKey: AQLXGWRXASLIQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(dimethylcarbamoyl)methyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid
• IUPAC传统名: 2-[(dimethylcarbamoyl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxylic acid
• 别名: 1-[(dimethylcarbamoyl)methyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid

登记号

• MDL号: MFCD15976345
• PubChem SID: 180669098
• PubChem CID: 50896622

理论计算性质

• Acid pKa: 3.4525192
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6765186
• LogD (pH = 7.4): -3.0282562
• Log P: 0.36078155
• 摩尔折射率: 65.397 cm^3
• 极化性: 19.679369 Å^3
• 极化表面积: 75.43 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

• 疏水性(logP): 0.707

产品相关信息

• 纯度: 95%