3-methyl-1-propyl-1H-pyrazole-4-carboxylic acid

• ChemBase编号: 13191
• 分子式: C8H12N2O2
• 平均质量: 168.19308
• 单一同位素质量: 168.08987763
• SMILES: c1(c(nn(c1)CCC)C)C(=O)O
• Canonical SMILES: CCCn1nc(c(c1)C(=O)O)C
• InChI: InChI=1S/C8H12N2O2/c1-3-4-10-5-7(8(11)12)6(2)9-10/h5H,3-4H2,1-2H3,(H,11,12)
• InChIKey: VXCAGHJDPUBMKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-propyl-1H-pyrazole-4-carboxylic acid
• IUPAC传统名: 3-methyl-1-propylpyrazole-4-carboxylic acid
• 别名: 3-Methyl-1-propyl-1H-pyrazole-4-carboxylic acid; 3-Methyl-1-propyl-1H-pyrazole-4-carboxylic acid

登记号

• CAS号: 705269-96-1
• MDL号: MFCD03194467
• PubChem SID: 160976498
• PubChem CID: 778188

理论计算性质

• Acid pKa: 3.3012075
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2040308
• LogD (pH = 7.4): -2.3752298
• Log P: 0.782126
• 摩尔折射率: 56.0817 cm^3
• 极化性: 16.721573 Å^3
• 极化表面积: 55.12 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): 1.288

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%
• Empirical Formula (Hill Notation): C8H12N2O2

详细说明

Sigma Aldrich - CBR00565

Other Notes
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