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

• ChemBase编号: 562880
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1cn(nc1)CC)CC(C)(C)C
• Canonical SMILES: CCn1ncc(c1)CNC(=O)CC1N(CCNC1=O)CC(C)(C)C
• InChI: InChI=1S/C17H29N5O2/c1-5-22-11-13(10-20-22)9-19-15(23)8-14-16(24)18-6-7-21(14)12-17(2,3)4/h10-11,14H,5-9,12H2,1-4H3,(H,18,24)(H,19,23)
• InChIKey: UHTOQHOAJSSBLV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.99825
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3587586
• LogD (pH = 7.4): 0.15729015
• Log P: 0.38849223
• 摩尔折射率: 104.4777 cm^3
• 极化性: 36.063988 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: 1.59
• LOG S: -1.2
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6