3-(thiophen-3-yl)-1H-pyrazole-5-carboxylic acid

• ChemBase编号: 120958
• 分子式: C8H6N2O2S
• 平均质量: 194.21044
• 单一同位素质量: 194.01499844
• SMILES: c1(n[nH]c(c1)c1cscc1)C(=O)O
• Canonical SMILES: OC(=O)c1n[nH]c(c1)c1cscc1
• InChI: InChI=1S/C8H6N2O2S/c11-8(12)7-3-6(9-10-7)5-1-2-13-4-5/h1-4H,(H,9,10)(H,11,12)
• InChIKey: QUKDMAFMSJBIPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(thiophen-3-yl)-1H-pyrazole-5-carboxylic acid; 5-(thiophen-3-yl)-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 5-(thiophen-3-yl)-2H-pyrazole-3-carboxylic acid; 5-(thiophen-3-yl)-1H-pyrazole-3-carboxylic acid
• 别名: 3-(3-thienyl)-1H-pyrazole-5-carboxylic acid; 5-(thiophen-3-yl)-1H-pyrazole-3-carboxylic acid

登记号

• CAS号: 1029108-69-7
• MDL号: MFCD09749667
• PubChem SID: 162215311
• PubChem CID: 16740796

理论计算性质

• Acid pKa: 3.1663072
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.33666614
• LogD (pH = 7.4): -1.7107388
• Log P: 1.6685315
• 摩尔折射率: 48.7491 cm^3
• 极化性: 19.108034 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true