ethyl 1-[3-(aminomethyl)phenyl]-5-methyl-1H-pyrazole-4-carboxylate

• ChemBase编号: 263999
• 分子式: C14H17N3O2
• 平均质量: 259.30368
• 单一同位素质量: 259.1320768
• SMILES: c1(c(n(nc1)c1cc(CN)ccc1)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnn(c1C)c1cccc(c1)CN
• InChI: InChI=1S/C14H17N3O2/c1-3-19-14(18)13-9-16-17(10(13)2)12-6-4-5-11(7-12)8-15/h4-7,9H,3,8,15H2,1-2H3
• InChIKey: AKHZAZRRGHIWOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[3-(aminomethyl)phenyl]-5-methyl-1H-pyrazole-4-carboxylate
• IUPAC传统名: ethyl 1-[3-(aminomethyl)phenyl]-5-methylpyrazole-4-carboxylate
• 别名: ethyl 1-[3-(aminomethyl)phenyl]-5-methyl-1H-pyrazole-4-carboxylate

登记号

• MDL号: MFCD13196226
• PubChem SID: 164319909
• PubChem CID: 45792471

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2433324
• LogD (pH = 7.4): -0.30494133
• Log P: 1.744679
• 摩尔折射率: 74.8167 cm^3
• 极化性: 28.799604 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

分子性质

理化性质

• 疏水性(logP): 2.084

产品相关信息

• 纯度: 95%