5-cyclopropyl-1-(1,1-dioxo-1λ6-thiolan-3-yl)-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 19277
• 分子式: C11H14N2O4S
• 平均质量: 270.30486
• 单一同位素质量: 270.06742794
• SMILES: n1(nc(cc1C1CC1)C(=O)O)C1CS(=O)(=O)CC1
• Canonical SMILES: OC(=O)c1nn(c(c1)C1CC1)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C11H14N2O4S/c14-11(15)9-5-10(7-1-2-7)13(12-9)8-3-4-18(16,17)6-8/h5,7-8H,1-4,6H2,(H,14,15)
• InChIKey: JZSBHNJDGWISEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-1-(1,1-dioxo-1λ^6-thiolan-3-yl)-1H-pyrazole-3-carboxylic acid; 5-cyclopropyl-1-(1,1-dioxo-1$l^{6}-thiolan-3-yl)-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 5-cyclopropyl-1-(1,1-dioxo-1λ^6-thiolan-3-yl)pyrazole-3-carboxylic acid; 5-cyclopropyl-1-(1,1-dioxo-1$l^{6}-thiolan-3-yl)pyrazole-3-carboxylic acid
• 别名: 5-cyclopropyl-1-(1,1-dioxidotetrahydro-3-thienyl)-1H-pyrazole-3-carboxylic acid; 5-Cyclopropyl-1-(1,1-dioxo-tetrahydro-1lambda*6*-thiophen-3-yl)-1H-pyrazole-3-carboxylic acid

登记号

• MDL号: MFCD08568559
• PubChem SID: 160982584
• PubChem CID: 16461946

理论计算性质

• Acid pKa: 3.1729786
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4565632
• LogD (pH = 7.4): -3.602456
• Log P: -0.15204664
• 摩尔折射率: 74.7397 cm^3
• 极化性: 25.159487 Å^3
• 极化表面积: 89.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: -0.461

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%