3-[1-(butan-2-yl)-3,5-dimethyl-1H-pyrazol-4-yl]-1H-pyrazole-5-carboxylic acid

• ChemBase编号: 117957
• 分子式: C13H18N4O2
• 平均质量: 262.30762
• 单一同位素质量: 262.14297584
• SMILES: c1(c(n(nc1C)C(CC)C)C)c1cc([nH]n1)C(=O)O
• Canonical SMILES: CCC(n1nc(c(c1C)c1n[nH]c(c1)C(=O)O)C)C
• InChI: InChI=1S/C13H18N4O2/c1-5-7(2)17-9(4)12(8(3)16-17)10-6-11(13(18)19)15-14-10/h6-7H,5H2,1-4H3,(H,14,15)(H,18,19)
• InChIKey: WWSYXYDJJXNSCT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD08741873
• PubChem SID: 162090019
• PubChem CID: 16394905

理论计算性质

• Acid pKa: 3.5705764
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.06407133
• LogD (pH = 7.4): -1.4365622
• Log P: 1.6008829
• 摩尔折射率: 83.9793 cm^3
• 极化性: 28.051525 Å^3
• 极化表面积: 83.8 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

• 分配系数: 2.006
• 疏水性(logP): 2.122

产品相关信息

• 纯度: 95%; 95+%