5-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 17649
• 分子式: C11H14N4O2
• 平均质量: 234.25446
• 单一同位素质量: 234.11167571
• SMILES: c1(c2c(n(nc2C)CC)C)cc([nH]n1)C(=O)O
• Canonical SMILES: CCn1nc(c(c1C)c1n[nH]c(c1)C(=O)O)C
• InChI: InChI=1S/C11H14N4O2/c1-4-15-7(3)10(6(2)14-15)8-5-9(11(16)17)13-12-8/h5H,4H2,1-3H3,(H,12,13)(H,16,17)
• InChIKey: MYUXPJBRMDDBIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-1H-pyrazole-3-carboxylic acid; 3-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carboxylic acid
• IUPAC传统名: 5-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1H-pyrazole-3-carboxylic acid; 5-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2H-pyrazole-3-carboxylic acid
• 别名: 1'-ethyl-3',5'-dimethyl-1'H,2H-[3,4'-bipyrazole]-5-carboxylic acid; 1'-ethyl-3',5'-dimethyl-1H,1'H-3,4'-bipyrazole-5-carboxylic acid; 1'-Ethyl-3',5'-dimethyl-1H,1'H-[3,4']bipyrazolyl-5-carboxylic acid

登记号

• MDL号: MFCD07186518
• PubChem SID: 160980956
• PubChem CID: 3163612

理论计算性质

• Acid pKa: 3.576239
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0032315
• LogD (pH = 7.4): -2.37566
• Log P: 0.64921093
• 摩尔折射率: 75.0365 cm^3
• 极化性: 24.377096 Å^3
• 极化表面积: 83.8 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: 0.93
• 疏水性(logP): 1.284

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%; 95+%