methyl 4-(3-acetamidophenyl)-1-ethyl-1H-pyrazole-5-carboxylate

• ChemBase编号: 464980
• 分子式: C15H17N3O3
• 平均质量: 287.31378
• 单一同位素质量: 287.12699142
• SMILES: c1(c(cnn1CC)c1cc(NC(=O)C)ccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC)ncc1c1cccc(c1)NC(=O)C
• InChI: InChI=1S/C15H17N3O3/c1-4-18-14(15(20)21-3)13(9-16-18)11-6-5-7-12(8-11)17-10(2)19/h5-9H,4H2,1-3H3,(H,17,19)
• InChIKey: ZFIJNGVJGJVYHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(3-acetamidophenyl)-1-ethyl-1H-pyrazole-5-carboxylate
• IUPAC传统名: methyl 4-(3-acetamidophenyl)-2-ethylpyrazole-3-carboxylate
• 别名: methyl 4-[3-(acetylamino)phenyl]-1-ethyl-1H-pyrazole-5-carboxylate

理论计算性质

JChem

• Acid pKa: 14.166833
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5663252
• LogD (pH = 7.4): 1.5663276
• Log P: 1.5663277
• 摩尔折射率: 91.612 cm^3
• 极化性: 31.000807 Å^3
• 极化表面积: 73.22 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: 1
• Log P: 1.0
• LOG S: -2.15
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 5