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

• ChemBase编号: 258930
• 分子式: C9H4ClF3N4O2
• 平均质量: 292.6018696
• 单一同位素质量: 291.99748773
• SMILES: c1(n(ncc1C(=O)O)c1nnc(cc1)Cl)C(F)(F)F
• Canonical SMILES: Clc1ccc(nn1)n1ncc(c1C(F)(F)F)C(=O)O
• InChI: InChI=1S/C9H4ClF3N4O2/c10-5-1-2-6(16-15-5)17-7(9(11,12)13)4(3-14-17)8(18)19/h1-3H,(H,18,19)
• InChIKey: XIJLPUPDQMJWDQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD09727784
• PubChem SID: 164314840
• PubChem CID: 16781090

理论计算性质

• Acid pKa: 3.2871056
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.46001726
• LogD (pH = 7.4): -1.6932106
• Log P: 1.7357339
• 摩尔折射率: 61.4131 cm^3
• 极化性: 20.950682 Å^3
• 极化表面积: 80.9 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

• 熔点: 99 - 101°C
• 疏水性(logP): 0.821

产品相关信息

• 纯度: 95%