ethyl 3,5-dimethyl-1-phenyl-1H-pyrazole-4-carboxylate

• ChemBase编号: 4704
• 分子式: C14H16N2O2
• 平均质量: 244.28904
• 单一同位素质量: 244.12117776
• SMILES: C(=O)(OCC)c1c(nn(c1C)c1ccccc1)C
• Canonical SMILES: CCOC(=O)c1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C14H16N2O2/c1-4-18-14(17)13-10(2)15-16(11(13)3)12-8-6-5-7-9-12/h5-9H,4H2,1-3H3
• InChIKey: BUIZDUYEIRRDAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3,5-dimethyl-1-phenyl-1H-pyrazole-4-carboxylate
• IUPAC传统名: ethyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
• 别名: 3,5-DIMETHYL-1-PHENYL-1H-PYRAZOLE-4-CARBOXYLIC ACID ETHYL ESTER

登记号

• CAS号: 89193-18-0
• PubChem SID: 99443522; 160968136
• PubChem CID: 46937046; 656964

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7501473
• LogD (pH = 7.4): 2.750279
• Log P: 2.7502806
• 摩尔折射率: 70.9348 cm^3
• 极化性: 27.197704 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: 0.4
• LOG S: -3.9
• 溶解度: 3.55e-02 g/l

分子性质

产品相关信息

• 纯度: 98%

详细说明

DrugBank - DB07051

Drug information: experimental