4-hydroxy-1-(2,4,5-trichlorophenyl)-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 268492
• 分子式: C10H5Cl3N2O3
• 平均质量: 307.5173
• 单一同位素质量: 305.93657507
• SMILES: n1(nc(c(c1)O)C(=O)O)c1cc(c(cc1Cl)Cl)Cl
• Canonical SMILES: Clc1cc(Cl)c(cc1n1cc(c(n1)C(=O)O)O)Cl
• InChI: InChI=1S/C10H5Cl3N2O3/c11-4-1-6(13)7(2-5(4)12)15-3-8(16)9(14-15)10(17)18/h1-3,16H,(H,17,18)
• InChIKey: HEHODTXZHOSVAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-1-(2,4,5-trichlorophenyl)-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 4-hydroxy-1-(2,4,5-trichlorophenyl)pyrazole-3-carboxylic acid
• 别名: 4-hydroxy-1-(2,4,5-trichlorophenyl)-1H-pyrazole-3-carboxylic acid

登记号

• MDL号: MFCD11551056
• PubChem SID: 164324402
• PubChem CID: 43363605

理论计算性质

• Acid pKa: 2.8423038
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.657087
• LogD (pH = 7.4): 0.76967114
• Log P: 4.2610664
• 摩尔折射率: 67.6992 cm^3
• 极化性: 26.248886 Å^3
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 4.493

产品相关信息

• 纯度: 95%