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

• ChemBase编号: 122215
• 分子式: C12H17F2N3O4S
• 平均质量: 337.3428864
• 单一同位素质量: 337.09078348
• SMILES: S(=O)(=O)(c1c(n(nc1C)C(F)F)C)N1CC(C(=O)O)CCC1
• Canonical SMILES: OC(=O)C1CCCN(C1)S(=O)(=O)c1c(C)nn(c1C)C(F)F
• InChI: InChI=1S/C12H17F2N3O4S/c1-7-10(8(2)17(15-7)12(13)14)22(20,21)16-5-3-4-9(6-16)11(18)19/h9,12H,3-6H2,1-2H3,(H,18,19)
• InChIKey: NNZWLENXMIIWJE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162216568
• PubChem CID: 16394839

理论计算性质

• Acid pKa: 3.8195357
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7443288
• LogD (pH = 7.4): -2.3131518
• Log P: 0.9411966
• 摩尔折射率: 84.8907 cm^3
• 极化性: 28.463144 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