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

• ChemBase编号: 2881
• 分子式: C14H17N3O2
• 平均质量: 259.30368
• 单一同位素质量: 259.1320768
• SMILES: O=C(OCC)c1c(nn(c1C)c1ccc(cc1)N)C
• Canonical SMILES: CCOC(=O)c1c(C)nn(c1C)c1ccc(cc1)N
• InChI: InChI=1S/C14H17N3O2/c1-4-19-14(18)13-9(2)16-17(10(13)3)12-7-5-11(15)6-8-12/h5-8H,4,15H2,1-3H3
• InChIKey: FIEYZIRYXYDMSK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 257863-04-0
• MDL号: MFCD00220948
• PubChem SID: 160966328; 46508369
• PubChem CID: 656966

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8627306
• LogD (pH = 7.4): 1.9205648
• Log P: 1.9213548
• 摩尔折射率: 75.6352 cm^3
• 极化性: 28.331997 Å^3
• 极化表面积: 70.14 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: 2.47
• LOG S: -2.76
• 溶解度: 4.48e-01 g/l

分子性质

产品相关信息

• 纯度: 90%

详细说明

DrugBank - DB03183

Drug information: experimental