3-(diethylcarbamoyl)-1-methyl-1H-pyrazole-5-carboxylic acid

• ChemBase编号: 283837
• 分子式: C10H15N3O3
• 平均质量: 225.2444
• 单一同位素质量: 225.11134136
• SMILES: c1(cc(n(n1)C)C(=O)O)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1cc(n(n1)C)C(=O)O)CC
• InChI: InChI=1S/C10H15N3O3/c1-4-13(5-2)9(14)7-6-8(10(15)16)12(3)11-7/h6H,4-5H2,1-3H3,(H,15,16)
• InChIKey: PZTDZSXJNQXZQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(diethylcarbamoyl)-1-methyl-1H-pyrazole-5-carboxylic acid
• IUPAC传统名: 5-(diethylcarbamoyl)-2-methylpyrazole-3-carboxylic acid
• 别名: 3-(diethylcarbamoyl)-1-methyl-1H-pyrazole-5-carboxylic acid

登记号

• MDL号: MFCD06739384
• PubChem SID: 180669368
• PubChem CID: 7174539

理论计算性质

• Acid pKa: 3.2574673
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8470519
• LogD (pH = 7.4): -3.0586317
• Log P: 0.37614855
• 摩尔折射率: 70.0921 cm^3
• 极化性: 21.552366 Å^3
• 极化表面积: 75.43 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): -0.169

产品相关信息

• 纯度: 95%