2-(4-amino-3,5-dimethyl-1H-pyrazol-1-yl)-1-(4-methylpiperazin-1-yl)ethan-1-one

• ChemBase编号: 124574
• 分子式: C12H21N5O
• 平均质量: 251.32804
• 单一同位素质量: 251.17461032
• SMILES: n1(nc(c(c1C)N)C)CC(=O)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)Cn1nc(c(c1C)N)C
• InChI: InChI=1S/C12H21N5O/c1-9-12(13)10(2)17(14-9)8-11(18)16-6-4-15(3)5-7-16/h4-8,13H2,1-3H3
• InChIKey: RLCXXLDSXSOGGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-amino-3,5-dimethyl-1H-pyrazol-1-yl)-1-(4-methylpiperazin-1-yl)ethan-1-one
• IUPAC传统名: 2-(4-amino-3,5-dimethylpyrazol-1-yl)-1-(4-methylpiperazin-1-yl)ethanone
• 别名: 2-(4-amino-3,5-dimethyl-1H-pyrazol-1-yl)-1-(4-methylpiperazin-1-yl)ethanone

登记号

• PubChem SID: 162218927
• PubChem CID: 28412483

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.604953
• LogD (pH = 7.4): -1.2663773
• Log P: -1.1313761
• 摩尔折射率: 83.1533 cm^3
• 极化性: 26.709637 Å^3
• 极化表面积: 67.39 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true