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

• ChemBase编号: 123142
• 分子式: C11H17N3O2S
• 平均质量: 255.33658
• 单一同位素质量: 255.1041478
• SMILES: c1(sc(c(n1)C)C(=O)O)N1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)c1nc(c(s1)C(=O)O)C
• InChI: InChI=1S/C11H17N3O2S/c1-3-13-4-6-14(7-5-13)11-12-8(2)9(17-11)10(15)16/h3-7H2,1-2H3,(H,15,16)
• InChIKey: PYSHYHDHKSPVMS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162217495
• PubChem CID: 38999860

理论计算性质

• Acid pKa: 3.4992862
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1320568
• LogD (pH = 7.4): -1.3423014
• Log P: -1.1371534
• 摩尔折射率: 67.5988 cm^3
• 极化性: 25.261211 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true