1-(6-oxo-1,6-dihydropyridazin-3-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid

• ChemBase编号: 254845
• 分子式: C9H5F3N4O3
• 平均质量: 274.1562096
• 单一同位素质量: 274.0313747
• SMILES: c1(n(ncc1C(=O)O)c1n[nH]c(=O)cc1)C(F)(F)F
• Canonical SMILES: OC(=O)c1cnn(c1C(F)(F)F)c1ccc(=O)[nH]n1
• InChI: InChI=1S/C9H5F3N4O3/c10-9(11,12)7-4(8(18)19)3-13-16(7)5-1-2-6(17)15-14-5/h1-3H,(H,15,17)(H,18,19)
• InChIKey: DNQGEDYZDOTXLO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD09863399
• PubChem SID: 164310755
• PubChem CID: 28818969

理论计算性质

• Acid pKa: 3.287162
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2565107
• LogD (pH = 7.4): -3.4905171
• Log P: -0.060805995
• 摩尔折射率: 66.9806 cm^3
• 极化性: 19.531023 Å^3
• 极化表面积: 96.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -0.27

产品相关信息

• 纯度: 95%