1,3-dimethyl-5-(pyridin-3-yloxy)-1H-pyrazole-4-carboxylic acid

• ChemBase编号: 235762
• 分子式: C11H11N3O3
• 平均质量: 233.22334
• 单一同位素质量: 233.08004123
• SMILES: c1(c(c(nn1C)C)C(=O)O)Oc1cnccc1
• Canonical SMILES: Cn1nc(c(c1Oc1cccnc1)C(=O)O)C
• InChI: InChI=1S/C11H11N3O3/c1-7-9(11(15)16)10(14(2)13-7)17-8-4-3-5-12-6-8/h3-6H,1-2H3,(H,15,16)
• InChIKey: UCADPYGTXRQUBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-5-(pyridin-3-yloxy)-1H-pyrazole-4-carboxylic acid
• IUPAC传统名: 1,3-dimethyl-5-(pyridin-3-yloxy)pyrazole-4-carboxylic acid
• 别名: 1,3-dimethyl-5-(pyridin-3-yloxy)-1H-pyrazole-4-carboxylic acid

登记号

• MDL号: MFCD11182949
• PubChem SID: 164291672
• PubChem CID: 43144906

理论计算性质

• Acid pKa: 3.8250606
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9803157
• LogD (pH = 7.4): -2.5935369
• Log P: -0.2413266
• 摩尔折射率: 70.1463 cm^3
• 极化性: 22.500061 Å^3
• 极化表面积: 77.24 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

• 疏水性(logP): 0.401

产品相关信息

• 纯度: 95%