4-propyl-2-(1H-pyrrol-1-yl)-1,3-thiazole-5-carboxylic acid

• ChemBase编号: 124527
• 分子式: C11H12N2O2S
• 平均质量: 236.29018
• 单一同位素质量: 236.06194863
• SMILES: c1(sc(c(n1)CCC)C(=O)O)n1cccc1
• Canonical SMILES: CCCc1nc(sc1C(=O)O)n1cccc1
• InChI: InChI=1S/C11H12N2O2S/c1-2-5-8-9(10(14)15)16-11(12-8)13-6-3-4-7-13/h3-4,6-7H,2,5H2,1H3,(H,14,15)
• InChIKey: GNZDWHQVBLNDQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-propyl-2-(1H-pyrrol-1-yl)-1,3-thiazole-5-carboxylic acid
• IUPAC传统名: 4-propyl-2-(pyrrol-1-yl)-1,3-thiazole-5-carboxylic acid
• 别名: 4-propyl-2-(1H-pyrrol-1-yl)thiazole-5-carboxylic acid

登记号

• PubChem SID: 162218880
• PubChem CID: 46261015

理论计算性质

• Acid pKa: 3.1321874
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.33373377
• LogD (pH = 7.4): -0.89587075
• Log P: 2.6858
• 摩尔折射率: 71.3518 cm^3
• 极化性: 23.263493 Å^3
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true