ethyl 2-amino-2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetate hydrochloride

• ChemBase编号: 249690
• 分子式: C15H20ClN3O2
• 平均质量: 309.7912
• 单一同位素质量: 309.12440458
• SMILES: c1(c(n(nc1C)c1ccccc1)C)C(C(=O)OCC)N.Cl
• Canonical SMILES: CCOC(=O)C(c1c(C)nn(c1C)c1ccccc1)N.Cl
• InChI: InChI=1S/C15H19N3O2.ClH/c1-4-20-15(19)14(16)13-10(2)17-18(11(13)3)12-8-6-5-7-9-12;/h5-9,14H,4,16H2,1-3H3;1H
• InChIKey: RPCPJJDQVKWZRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-amino-2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetate hydrochloride
• IUPAC传统名: ethyl 2-amino-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate hydrochloride
• 别名: ethyl amino(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetate hydrochloride

登记号

• MDL号: MFCD07312878
• PubChem SID: 164305600
• PubChem CID: 16248759

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8453846
• LogD (pH = 7.4): 1.6751114
• Log P: 1.7084059
• 摩尔折射率: 77.9819 cm^3
• 极化性: 30.581146 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

• 熔点: 229 - 231°C
• 疏水性(logP): 1.798

产品相关信息

• 纯度: 95%
• 成盐信息: HCl