ethyl 5-amino-1-[(4-methylphenyl)methyl]-1H-pyrazole-4-carboxylate

• ChemBase编号: 120597
• 分子式: C14H17N3O2
• 平均质量: 259.30368
• 单一同位素质量: 259.1320768
• SMILES: c1(c(n(nc1)Cc1ccc(cc1)C)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnn(c1N)Cc1ccc(cc1)C
• InChI: InChI=1S/C14H17N3O2/c1-3-19-14(18)12-8-16-17(13(12)15)9-11-6-4-10(2)5-7-11/h4-8H,3,9,15H2,1-2H3
• InChIKey: GRZBHWKKQUNVTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-amino-1-[(4-methylphenyl)methyl]-1H-pyrazole-4-carboxylate
• IUPAC传统名: ethyl 5-amino-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
• 别名: ethyl 5-amino-1-(4-methylbenzyl)-1H-pyrazole-4-carboxylate

登记号

• PubChem SID: 162214950
• PubChem CID: 937102

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9094281
• LogD (pH = 7.4): 2.9096475
• Log P: 2.9096503
• 摩尔折射率: 85.3428 cm^3
• 极化性: 27.664492 Å^3
• 极化表面积: 70.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true