4-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-ethyl-3-methylpiperazin-2-one

• ChemBase编号: 728612
• 分子式: C13H22N4O
• 平均质量: 250.33998
• 单一同位素质量: 250.17936134
• SMILES: c1(c(nn(c1)C)C)CN1C(C(=O)N(CC1)CC)C
• Canonical SMILES: CCN1CCN(C(C1=O)C)Cc1cn(nc1C)C
• InChI: InChI=1S/C13H22N4O/c1-5-16-6-7-17(11(3)13(16)18)9-12-8-15(4)14-10(12)2/h8,11H,5-7,9H2,1-4H3
• InChIKey: RGPLWTYJEOUURH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-ethyl-3-methylpiperazin-2-one
• IUPAC传统名: 4-[(1,3-dimethylpyrazol-4-yl)methyl]-1-ethyl-3-methylpiperazin-2-one
• 别名: 4-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-ethyl-3-methylpiperazin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.43769705
• LogD (pH = 7.4): 0.31934783
• Log P: 0.34631288
• 摩尔折射率: 83.0693 cm^3
• 极化性: 27.396353 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.27
• LOG S: -2.57
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3