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

• ChemBase编号: 255426
• 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)CC)c1nnc(cc1)OC
• Canonical SMILES: CCc1c(cnn1c1ccc(nn1)OC)C(=O)O
• InChI: InChI=1S/C11H12N4O3/c1-3-8-7(11(16)17)6-12-15(8)9-4-5-10(18-2)14-13-9/h4-6H,3H2,1-2H3,(H,16,17)
• InChIKey: PPXQARDZZFIGLC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD09971569
• PubChem SID: 164311336
• PubChem CID: 25658278

理论计算性质

• Acid pKa: 3.2390902
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9762505
• LogD (pH = 7.4): -2.1674168
• Log P: 1.2725323
• 摩尔折射率: 66.1462 cm^3
• 极化性: 23.523687 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): 0.643

产品相关信息

• 纯度: 95%