1-ethyl-3-methyl-4-[4-(1H-pyrazol-4-yl)butanoyl]piperazin-2-one

• ChemBase编号: 829136
• 分子式: C14H22N4O2
• 平均质量: 278.35008
• 单一同位素质量: 278.17427596
• SMILES: N1(C(C(=O)N(CC1)CC)C)C(=O)CCCc1c[nH]nc1
• Canonical SMILES: CCN1CCN(C(C1=O)C)C(=O)CCCc1c[nH]nc1
• InChI: InChI=1S/C14H22N4O2/c1-3-17-7-8-18(11(2)14(17)20)13(19)6-4-5-12-9-15-16-10-12/h9-11H,3-8H2,1-2H3,(H,15,16)
• InChIKey: MRFRCCACFSTSJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-methyl-4-[4-(1H-pyrazol-4-yl)butanoyl]piperazin-2-one
• IUPAC传统名: 1-ethyl-3-methyl-4-[4-(1H-pyrazol-4-yl)butanoyl]piperazin-2-one
• 别名: 1-ethyl-3-methyl-4-[4-(1H-pyrazol-4-yl)butanoyl]piperazin-2-one

理论计算性质

JChem

• Acid pKa: 14.3182
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.31702125
• LogD (pH = 7.4): 0.31716317
• Log P: 0.31716502
• 摩尔折射率: 76.8443 cm^3
• 极化性: 29.108294 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.41
• LOG S: -1.58
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5