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

• ChemBase编号: 17780
• 分子式: C12H14N4O2
• 平均质量: 246.26516
• 单一同位素质量: 246.11167571
• SMILES: c1(c2cc([nH]n2)C(=O)O)c(n(nc1C)CC=C)C
• Canonical SMILES: C=CCn1nc(c(c1C)c1n[nH]c(c1)C(=O)O)C
• InChI: InChI=1S/C12H14N4O2/c1-4-5-16-8(3)11(7(2)15-16)9-6-10(12(17)18)14-13-9/h4,6H,1,5H2,2-3H3,(H,13,14)(H,17,18)
• InChIKey: JJNHKUIWSKUXCK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD07186545
• PubChem SID: 160981087
• PubChem CID: 6485182

理论计算性质

• Acid pKa: 3.5688882
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.62870425
• LogD (pH = 7.4): -2.0012164
• Log P: 1.0400227
• 摩尔折射率: 79.4506 cm^3
• 极化性: 26.048027 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: 1.251
• 疏水性(logP): 1.529

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+%