N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase编号: 496038
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: c1(c(n(nc1C)CC)C)CNC(=O)CC1N(CC(C)C)CCNC1=O
• Canonical SMILES: CCn1nc(c(c1C)CNC(=O)CC1N(CCNC1=O)CC(C)C)C
• InChI: InChI=1S/C18H31N5O2/c1-6-23-14(5)15(13(4)21-23)10-20-17(24)9-16-18(25)19-7-8-22(16)11-12(2)3/h12,16H,6-11H2,1-5H3,(H,19,25)(H,20,24)
• InChIKey: NFEUEYJQKKKUCW-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-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC传统名: N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]acetamide
• 别名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(1-isobutyl-3-oxo-2-piperazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.056937
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5497286
• LogD (pH = 7.4): 0.043165836
• Log P: 0.34142286
• 摩尔折射率: 109.8208 cm^3
• 极化性: 37.74523 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.63
• LOG S: -2.05
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5