ethyl 1-(2-chlorophenyl)-3,5-dimethyl-1H-pyrazole-4-carboxylate

• ChemBase编号: 3453
• 分子式: C14H15ClN2O2
• 平均质量: 278.7341
• 单一同位素质量: 278.08220541
• SMILES: O=C(OCC)c1c(C)n(nc1C)c1c(Cl)cccc1
• Canonical SMILES: CCOC(=O)c1c(C)nn(c1C)c1ccccc1Cl
• InChI: InChI=1S/C14H15ClN2O2/c1-4-19-14(18)13-9(2)16-17(10(13)3)12-8-6-5-7-11(12)15/h5-8H,4H2,1-3H3
• InChIKey: XQCKNCFQOJFQFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(2-chlorophenyl)-3,5-dimethyl-1H-pyrazole-4-carboxylate
• IUPAC传统名: ethyl 1-(2-chlorophenyl)-3,5-dimethylpyrazole-4-carboxylate
• 别名: 1-(2-Chlorophenyl)-3,5-Dimethyl-1h-Pyrazole-4-Carboxylic Acid Ethyl Ester

登记号

• PubChem SID: 46507330; 160966892
• PubChem CID: 656968

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3541963
• LogD (pH = 7.4): 3.3543239
• Log P: 3.3543253
• 摩尔折射率: 75.7396 cm^3
• 极化性: 29.084354 Å^3
• 极化表面积: 44.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.53
• LOG S: -3.79
• 溶解度: 4.54e-02 g/l

详细说明

DrugBank - DB03807

Drug information: experimental