ethyl 3,5-dimethyl-1-(3-nitrophenyl)-1H-pyrazole-4-carboxylate

• ChemBase编号: 1726
• 分子式: C14H15N3O4
• 平均质量: 289.2866
• 单一同位素质量: 289.10625598
• SMILES: O=[N+]([O-])c1cccc(c1)n1c(C)c(c(n1)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(C)nn(c1C)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C14H15N3O4/c1-4-21-14(18)13-9(2)15-16(10(13)3)11-6-5-7-12(8-11)17(19)20/h5-8H,4H2,1-3H3
• InChIKey: MSYGAHOHLUJIKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3,5-dimethyl-1-(3-nitrophenyl)-1H-pyrazole-4-carboxylate
• IUPAC传统名: ethyl 3,5-dimethyl-1-(3-nitrophenyl)pyrazole-4-carboxylate
• 别名: 3,5-Dimethyl-1-(3-Nitrophenyl)-1h-Pyrazole-4-Carboxylic Acid Ethyl Ester

登记号

• PubChem SID: 160965182; 46507758
• PubChem CID: 656969

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.690132
• LogD (pH = 7.4): 2.6902633
• Log P: 2.690265
• 摩尔折射率: 78.2595 cm^3
• 极化性: 29.099598 Å^3
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.5
• LOG S: -3.44
• 溶解度: 1.06e-01 g/l

详细说明

DrugBank - DB01959

Drug information: experimental