1-(6-ethoxypyridazin-3-yl)-5-methyl-1H-pyrazole-4-carboxylic acid

• ChemBase编号: 253477
• 分子式: C11H12N4O3
• 平均质量: 248.23798
• 单一同位素质量: 248.09094026
• SMILES: n1(c(c(cn1)C(=O)O)C)c1nnc(cc1)OCC
• Canonical SMILES: CCOc1ccc(nn1)n1ncc(c1C)C(=O)O
• InChI: InChI=1S/C11H12N4O3/c1-3-18-10-5-4-9(13-14-10)15-7(2)8(6-12-15)11(16)17/h4-6H,3H2,1-2H3,(H,16,17)
• InChIKey: LVJCQHONUGHDDT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD09040534
• PubChem SID: 164309387
• PubChem CID: 16227846

理论计算性质

• Acid pKa: 3.244892
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1373502
• LogD (pH = 7.4): -2.3322144
• Log P: 1.106818
• 摩尔折射率: 66.3708 cm^3
• 极化性: 23.524097 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

• 熔点: 227 - 229°C
• 疏水性(logP): 1.243

产品相关信息

• 纯度: 95%