1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1H-pyrazole-4-carboxylic acid dihydrochloride

• ChemBase编号: 235534
• 分子式: C11H18Cl2N4O3
• 平均质量: 325.19162
• 单一同位素质量: 324.07559582
• SMILES: c1(cn(nc1)CC(=O)N1CCN(CC1)C)C(=O)O.Cl.Cl
• Canonical SMILES: CN1CCN(CC1)C(=O)Cn1ncc(c1)C(=O)O.Cl.Cl
• InChI: InChI=1S/C11H16N4O3.2ClH/c1-13-2-4-14(5-3-13)10(16)8-15-7-9(6-12-15)11(17)18;;/h6-7H,2-5,8H2,1H3,(H,17,18);2*1H
• InChIKey: XMEHDFPFMAKFJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1H-pyrazole-4-carboxylic acid dihydrochloride
• IUPAC传统名: 1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazole-4-carboxylic acid dihydrochloride
• 别名: 1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1H-pyrazole-4-carboxylic acid dihydrochloride

登记号

• MDL号: MFCD22056431
• PubChem SID: 164291444
• PubChem CID: 71755536

理论计算性质

• Acid pKa: 3.4250152
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.6600418
• LogD (pH = 7.4): -4.0782604
• Log P: -3.6580493
• 摩尔折射率: 75.9679 cm^3
• 极化性: 24.463839 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -1.791

产品相关信息

• 纯度: 95%