2-(4-acetylpiperazin-1-yl)-N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)acetamide

• ChemBase编号: 668196
• 分子式: C15H25N5O2
• 平均质量: 307.3913
• 单一同位素质量: 307.20082507
• SMILES: c1(c(n(nc1C)CC)C)NC(=O)CN1CCN(C(=O)C)CC1
• Canonical SMILES: CCn1nc(c(c1C)NC(=O)CN1CCN(CC1)C(=O)C)C
• InChI: InChI=1S/C15H25N5O2/c1-5-20-12(3)15(11(2)17-20)16-14(22)10-18-6-8-19(9-7-18)13(4)21/h5-10H2,1-4H3,(H,16,22)
• InChIKey: VVEZUFRRJRESMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-acetylpiperazin-1-yl)-N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)acetamide
• IUPAC传统名: 2-(4-acetylpiperazin-1-yl)-N-(1-ethyl-3,5-dimethylpyrazol-4-yl)acetamide
• 别名: 2-(4-acetylpiperazin-1-yl)-N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.426391
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.79608333
• LogD (pH = 7.4): -0.70919955
• Log P: -0.70793194
• 摩尔折射率: 98.0645 cm^3
• 极化性: 32.231197 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.84
• LOG S: -2.04
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4