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

• ChemBase编号: 239724
• 分子式: C14H12N2O2S
• 平均质量: 272.32228
• 单一同位素质量: 272.06194863
• SMILES: c12n(nc(c1cc(s2)C(=O)O)C)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1n1nc(c2c1sc(c2)C(=O)O)C
• InChI: InChI=1S/C14H12N2O2S/c1-8-5-3-4-6-11(8)16-13-10(9(2)15-16)7-12(19-13)14(17)18/h3-7H,1-2H3,(H,17,18)
• InChIKey: VNOUZONDYAPHRE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD07364249
• PubChem SID: 164295634
• PubChem CID: 16637061

理论计算性质

• Acid pKa: 3.301268
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4636455
• LogD (pH = 7.4): 0.22195941
• Log P: 3.6485016
• 摩尔折射率: 73.4507 cm^3
• 极化性: 28.781792 Å^3
• 极化表面积: 55.12 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): 4.184

产品相关信息

• 纯度: 95%