1-(4-chloro-3-methylphenoxymethyl)-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 278277
• 分子式: C12H11ClN2O3
• 平均质量: 266.68034
• 单一同位素质量: 266.0458199
• SMILES: c1(nn(cc1)COc1cc(c(cc1)Cl)C)C(=O)O
• Canonical SMILES: OC(=O)c1ccn(n1)COc1ccc(c(c1)C)Cl
• InChI: InChI=1S/C12H11ClN2O3/c1-8-6-9(2-3-10(8)13)18-7-15-5-4-11(14-15)12(16)17/h2-6H,7H2,1H3,(H,16,17)
• InChIKey: TXMDOVNIJJNEHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chloro-3-methylphenoxymethyl)-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 1-(4-chloro-3-methylphenoxymethyl)pyrazole-3-carboxylic acid
• 别名: 1-(4-chloro-3-methylphenoxymethyl)-1H-pyrazole-3-carboxylic acid

登记号

• MDL号: MFCD04967905
• PubChem SID: 164334187
• PubChem CID: 3245945

理论计算性质

• Acid pKa: 3.168328
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0086684
• LogD (pH = 7.4): -0.13478154
• Log P: 3.3161557
• 摩尔折射率: 77.0533 cm^3
• 极化性: 25.299181 Å^3
• 极化表面积: 64.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.187

产品相关信息

• 纯度: 95%