3-methyl-1-(6-methylpyridazin-3-yl)-1H-thieno[2,3-c]pyrazole-5-carboxylic acid

• ChemBase编号: 249196
• 分子式: C12H10N4O2S
• 平均质量: 274.2984
• 单一同位素质量: 274.05244658
• SMILES: c12n(nc(c1cc(s2)C(=O)O)C)c1nnc(cc1)C
• Canonical SMILES: Cc1ccc(nn1)n1nc(c2c1sc(c2)C(=O)O)C
• InChI: InChI=1S/C12H10N4O2S/c1-6-3-4-10(14-13-6)16-11-8(7(2)15-16)5-9(19-11)12(17)18/h3-5H,1-2H3,(H,17,18)
• InChIKey: RRYLMYCIUKGPCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-(6-methylpyridazin-3-yl)-1H-thieno[2,3-c]pyrazole-5-carboxylic acid
• IUPAC传统名: 3-methyl-1-(6-methylpyridazin-3-yl)thieno[2,3-c]pyrazole-5-carboxylic acid
• 别名: 3-methyl-1-(6-methylpyridazin-3-yl)-1H-thieno[2,3-c]pyrazole-5-carboxylic acid

登记号

• PubChem SID: 164305106
• PubChem CID: 61965513

理论计算性质

• Acid pKa: 3.4269574
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.52175176
• LogD (pH = 7.4): -1.7629646
• Log P: 1.2597018
• 摩尔折射率: 71.0209 cm^3
• 极化性: 26.410143 Å^3
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.895

产品相关信息

• 纯度: 95%