N-ethyl-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase编号: 550789
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: C(C1N(CC(C)C)CCNC1=O)C(=O)N(Cc1cn(nc1)CC)CC
• Canonical SMILES: CCN(C(=O)CC1N(CCNC1=O)CC(C)C)Cc1cnn(c1)CC
• InChI: InChI=1S/C18H31N5O2/c1-5-21(12-15-10-20-23(6-2)13-15)17(24)9-16-18(25)19-7-8-22(16)11-14(3)4/h10,13-14,16H,5-9,11-12H2,1-4H3,(H,19,25)
• InChIKey: XBYOCFQSNZUHNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC传统名: N-ethyl-N-[(1-ethylpyrazol-4-yl)methyl]-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]acetamide
• 别名: N-ethyl-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-(1-isobutyl-3-oxo-2-piperazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.062369
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1997703
• LogD (pH = 7.4): 0.34060976
• Log P: 0.5909754
• 摩尔折射率: 109.7249 cm^3
• 极化性: 37.90142 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.19
• LOG S: -2.9
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 8