2-(1H-imidazol-1-yl)-4-methyl-1,3-thiazole-5-carboxylic acid

• ChemBase编号: 124465
• 分子式: C8H7N3O2S
• 平均质量: 209.22508
• 单一同位素质量: 209.02589748
• SMILES: c1(sc(c(n1)C)C(=O)O)n1cncc1
• Canonical SMILES: OC(=O)c1sc(nc1C)n1cncc1
• InChI: InChI=1S/C8H7N3O2S/c1-5-6(7(12)13)14-8(10-5)11-3-2-9-4-11/h2-4H,1H3,(H,12,13)
• InChIKey: GJUVOGHFQDCUSZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162218818
• PubChem CID: 51048808

理论计算性质

• Acid pKa: 3.1313534
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.94835776
• LogD (pH = 7.4): -2.068933
• Log P: -0.891668
• 摩尔折射率: 60.3199 cm^3
• 极化性: 18.78295 Å^3
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true