3-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)-2-(ethylamino)propanoic acid hydrochloride

• ChemBase编号: 279156
• 分子式: C12H22ClN3O2
• 平均质量: 275.77498
• 单一同位素质量: 275.14005464
• SMILES: n1(nc(c(c1C)CC)C)CC(C(=O)O)NCC.Cl
• Canonical SMILES: CCNC(C(=O)O)Cn1nc(c(c1C)CC)C.Cl
• InChI: InChI=1S/C12H21N3O2.ClH/c1-5-10-8(3)14-15(9(10)4)7-11(12(16)17)13-6-2;/h11,13H,5-7H2,1-4H3,(H,16,17);1H
• InChIKey: IYFGYMVYDLUBHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)-2-(ethylamino)propanoic acid hydrochloride
• IUPAC传统名: 3-(4-ethyl-3,5-dimethylpyrazol-1-yl)-2-(ethylamino)propanoic acid hydrochloride
• 别名: 3-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)-2-(ethylamino)propanoic acid hydrochloride

登记号

• MDL号: MFCD20233608
• PubChem SID: 164335066
• PubChem CID: 54595166

理论计算性质

• Acid pKa: 1.5919601
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1019453
• LogD (pH = 7.4): -1.1003668
• Log P: -1.099445
• 摩尔折射率: 77.6477 cm^3
• 极化性: 25.524197 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.252

产品相关信息

• 纯度: 95%