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

• ChemBase编号: 17651
• 分子式: C13H16N4O2
• 平均质量: 260.29174
• 单一同位素质量: 260.12732577
• SMILES: c1(c2c(n(nc2C)CC(=C)C)C)cc([nH]n1)C(=O)O
• Canonical SMILES: CC(=C)Cn1nc(c(c1C)c1n[nH]c(c1)C(=O)O)C
• InChI: InChI=1S/C13H16N4O2/c1-7(2)6-17-9(4)12(8(3)16-17)10-5-11(13(18)19)15-14-10/h5H,1,6H2,2-4H3,(H,14,15)(H,18,19)
• InChIKey: DRPHFKGUEQLNCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3,5-dimethyl-1-(2-methylprop-2-en-1-yl)-1H-pyrazol-4-yl]-1H-pyrazole-5-carboxylic acid
• IUPAC传统名: 5-[3,5-dimethyl-1-(2-methylprop-2-en-1-yl)pyrazol-4-yl]-2H-pyrazole-3-carboxylic acid
• 别名: 3',5'-dimethyl-1'-(2-methylprop-2-en-1-yl)-1H,1'H-3,4'-bipyrazole-5-carboxylic acid; 3',5'-dimethyl-1'-(2-methylallyl)-1H,1'H-[3,4'-bipyrazole]-5-carboxylic acid; 3',5'-Dimethyl-1'-(2-methyl-allyl)-1H,1'H-[3,4']-bipyrazolyl-5-carboxylic acid

登记号

• MDL号: MFCD07186520
• PubChem SID: 160980958
• PubChem CID: 3163614

理论计算性质

• Acid pKa: 3.5684679
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.38534176
• LogD (pH = 7.4): -1.7578561
• Log P: 1.2843242
• 摩尔折射率: 83.7326 cm^3
• 极化性: 27.886915 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: 1.29

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95+%