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

• ChemBase编号: 122506
• 分子式: C13H14N2O2S
• 平均质量: 262.32746
• 单一同位素质量: 262.0775987
• SMILES: c1(sc(nc1C)c1cc(ncc1)CCC)C(=O)O
• Canonical SMILES: CCCc1nccc(c1)c1nc(c(s1)C(=O)O)C
• InChI: InChI=1S/C13H14N2O2S/c1-3-4-10-7-9(5-6-14-10)12-15-8(2)11(18-12)13(16)17/h5-7H,3-4H2,1-2H3,(H,16,17)
• InChIKey: XIOZHSMUUZJPEW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162216859
• PubChem CID: 16394972

理论计算性质

• Acid pKa: 2.710556
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.29397273
• LogD (pH = 7.4): -0.81791526
• Log P: 1.5740291
• 摩尔折射率: 79.6623 cm^3
• 极化性: 27.05583 Å^3
• 极化表面积: 63.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true