1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid

• ChemBase编号: 253945
• 分子式: C10H7F3N4O3
• 平均质量: 288.1827896
• 单一同位素质量: 288.04702476
• SMILES: c1(n(ncc1C(=O)O)c1nnc(cc1)OC)C(F)(F)F
• Canonical SMILES: COc1ccc(nn1)n1ncc(c1C(F)(F)F)C(=O)O
• InChI: InChI=1S/C10H7F3N4O3/c1-20-7-3-2-6(15-16-7)17-8(10(11,12)13)5(4-14-17)9(18)19/h2-4H,1H3,(H,18,19)
• InChIKey: YGROVCBHHPSFAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
• IUPAC传统名: 1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
• 别名: 1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid

登记号

• MDL号: MFCD09403614
• PubChem SID: 164309855
• PubChem CID: 17485405

理论计算性质

• Acid pKa: 3.287148
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8474531
• LogD (pH = 7.4): -2.0806463
• Log P: 1.3482982
• 摩尔折射率: 62.3237 cm^3
• 极化性: 21.439436 Å^3
• 极化表面积: 90.13 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): 0.85

产品相关信息

• 纯度: 95%