4-[(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]benzoic acid

• ChemBase编号: 249399
• 分子式: C13H13N3O4
• 平均质量: 275.26002
• 单一同位素质量: 275.09060591
• SMILES: c1(c(n(nc1C)Cc1ccc(C(=O)O)cc1)C)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1c(C)nn(c1C)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C13H13N3O4/c1-8-12(16(19)20)9(2)15(14-8)7-10-3-5-11(6-4-10)13(17)18/h3-6H,7H2,1-2H3,(H,17,18)
• InChIKey: YXAVYFPLSDBRDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]benzoic acid
• IUPAC传统名: 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoic acid
• 别名: 4-[(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]benzoic acid

登记号

• MDL号: MFCD00852420
• PubChem SID: 164305309
• PubChem CID: 1219163

理论计算性质

• Acid pKa: 4.123382
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6607645
• LogD (pH = 7.4): -1.0312203
• Log P: 2.0540776
• 摩尔折射率: 83.8961 cm^3
• 极化性: 26.310175 Å^3
• 极化表面积: 100.94 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

• 熔点: 16 - 18°C
• 疏水性(logP): 2.353

产品相关信息

• 纯度: 95%