5-ethyl-1-(6-hydroxypyridazin-3-yl)-1H-pyrazole-4-carboxylic acid

• ChemBase编号: 255118
• 分子式: C10H10N4O3
• 平均质量: 234.2114
• 单一同位素质量: 234.0752902
• SMILES: n1(c(c(cn1)C(=O)O)CC)c1nnc(cc1)O
• Canonical SMILES: CCc1c(cnn1c1ccc(nn1)O)C(=O)O
• InChI: InChI=1S/C10H10N4O3/c1-2-7-6(10(16)17)5-11-14(7)8-3-4-9(15)13-12-8/h3-5H,2H2,1H3,(H,13,15)(H,16,17)
• InChIKey: SCOWKZOMZJIRSN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD09971437
• PubChem SID: 164311028
• PubChem CID: 28819149

理论计算性质

• Acid pKa: 3.239039
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1222223
• LogD (pH = 7.4): -2.3195405
• Log P: 1.1266383
• 摩尔折射率: 61.6639 cm^3
• 极化性: 21.635485 Å^3
• 极化表面积: 101.13 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): 0.837

产品相关信息

• 纯度: 95%