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

• ChemBase编号: 28306
• 分子式: C13H21N3O4S
• 平均质量: 315.38854
• 单一同位素质量: 315.12527717
• SMILES: S(=O)(=O)(c1c(nn(c1C)CC)C)N1CCC(C(=O)O)CC1
• Canonical SMILES: CCn1nc(c(c1C)S(=O)(=O)N1CCC(CC1)C(=O)O)C
• InChI: InChI=1S/C13H21N3O4S/c1-4-16-10(3)12(9(2)14-16)21(19,20)15-7-5-11(6-8-15)13(17)18/h11H,4-8H2,1-3H3,(H,17,18)
• InChIKey: IQLHRFVHVIEJGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-4-carboxylic acid
• IUPAC传统名: 1-(1-ethyl-3,5-dimethylpyrazol-4-ylsulfonyl)piperidine-4-carboxylic acid
• 别名: 1-((1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl)piperidine-4-carboxylic acid; 1-[(1-Ethyl-3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl] piperidine-4-carboxylic acid

登记号

• MDL号: MFCD06740539
• PubChem SID: 160991613
• PubChem CID: 7174608

理论计算性质

• Acid pKa: 3.4834762
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8135614
• LogD (pH = 7.4): -3.171205
• Log P: 0.042709857
• 摩尔折射率: 89.7844 cm^3
• 极化性: 30.511333 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

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false