3-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrol-1-yl]propanoic acid

• ChemBase编号: 253263
• 分子式: C13H16N2O2S
• 平均质量: 264.34334
• 单一同位素质量: 264.09324876
• SMILES: c1(c(n(c(c1)C)CCC(=O)O)C)c1nc(sc1)C
• Canonical SMILES: OC(=O)CCn1c(C)cc(c1C)c1csc(n1)C
• InChI: InChI=1S/C13H16N2O2S/c1-8-6-11(12-7-18-10(3)14-12)9(2)15(8)5-4-13(16)17/h6-7H,4-5H2,1-3H3,(H,16,17)
• InChIKey: SJZXHUPGXHWZJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrol-1-yl]propanoic acid
• IUPAC传统名: 3-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]propanoic acid
• 别名: 3-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrol-1-yl]propanoic acid

登记号

• MDL号: MFCD09040409
• PubChem SID: 164309173
• PubChem CID: 16227723

理论计算性质

• Acid pKa: 4.9225035
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5221508
• LogD (pH = 7.4): -0.24047095
• Log P: 2.205858
• 摩尔折射率: 71.2102 cm^3
• 极化性: 28.08199 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

分子性质

理化性质

• 疏水性(logP): 2.508

产品相关信息

• 纯度: 95%