methyl 4-(3-ethoxyphenyl)-1-methyl-1H-pyrazole-5-carboxylate

• ChemBase编号: 601233
• 分子式: C14H16N2O3
• 平均质量: 260.28844
• 单一同位素质量: 260.11609238
• SMILES: c1(c(cnn1C)c1cc(OCC)ccc1)C(=O)OC
• Canonical SMILES: CCOc1cccc(c1)c1cnn(c1C(=O)OC)C
• InChI: InChI=1S/C14H16N2O3/c1-4-19-11-7-5-6-10(8-11)12-9-15-16(2)13(12)14(17)18-3/h5-9H,4H2,1-3H3
• InChIKey: WEPJWTQUBQAZLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(3-ethoxyphenyl)-1-methyl-1H-pyrazole-5-carboxylate
• IUPAC传统名: methyl 4-(3-ethoxyphenyl)-2-methylpyrazole-3-carboxylate
• 别名: methyl 4-(3-ethoxyphenyl)-1-methyl-1H-pyrazole-5-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1709433
• LogD (pH = 7.4): 2.170946
• Log P: 2.1709461
• 摩尔折射率: 83.2122 cm^3
• 极化性: 28.638205 Å^3
• 极化表面积: 53.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.9
• LOG S: -2.72
• 极化表面积: 53.35 Å^2
• 可自由旋转的化学键: 5