N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]acetamide

• ChemBase编号: 860008
• 分子式: C23H33N5O2
• 平均质量: 411.54042
• 单一同位素质量: 411.26342532
• SMILES: c1(c(n(nc1C)CC)C)CNC(=O)CC1C(=O)NCCN1CCCc1ccccc1
• Canonical SMILES: CCn1nc(c(c1C)CNC(=O)CC1N(CCNC1=O)CCCc1ccccc1)C
• InChI: InChI=1S/C23H33N5O2/c1-4-28-18(3)20(17(2)26-28)16-25-22(29)15-21-23(30)24-12-14-27(21)13-8-11-19-9-6-5-7-10-19/h5-7,9-10,21H,4,8,11-16H2,1-3H3,(H,24,30)(H,25,29)
• InChIKey: DJZHEURKRBHOIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]acetamide
• IUPAC传统名: N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]acetamide
• 别名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-[3-oxo-1-(3-phenylpropyl)-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.071236
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.0043630926
• LogD (pH = 7.4): 1.3943875
• Log P: 1.5548227
• 摩尔折射率: 130.0452 cm^3
• 极化性: 45.40875 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.65
• LOG S: -3.47
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 8