1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)sulfonyl]piperidine-3-carboxylic acid

• ChemBase编号: 122347
• 分子式: C12H19N3O4S
• 平均质量: 301.36196
• 单一同位素质量: 301.1096271
• SMILES: S(=O)(=O)(c1c(n(nc1)CC)C)N1CC(C(=O)O)CCC1
• Canonical SMILES: CCn1ncc(c1C)S(=O)(=O)N1CCCC(C1)C(=O)O
• InChI: InChI=1S/C12H19N3O4S/c1-3-15-9(2)11(7-13-15)20(18,19)14-6-4-5-10(8-14)12(16)17/h7,10H,3-6,8H2,1-2H3,(H,16,17)
• InChIKey: CAWIBQKNCMGPNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)sulfonyl]piperidine-3-carboxylic acid
• IUPAC传统名: 1-(1-ethyl-5-methylpyrazol-4-ylsulfonyl)piperidine-3-carboxylic acid
• 别名: 1-((1-ethyl-5-methyl-1H-pyrazol-4-yl)sulfonyl)piperidine-3-carboxylic acid

登记号

• PubChem SID: 162216700
• PubChem CID: 16394882

理论计算性质

• Acid pKa: 3.4463072
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8051836
• LogD (pH = 7.4): -3.1513772
• Log P: 0.23987615
• 摩尔折射率: 85.0389 cm^3
• 极化性: 28.763687 Å^3
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true