2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]acetamide

• ChemBase编号: 580212
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: C(C1N(CC(C)(C)C)CCNC1=O)C(=O)N(Cc1n[nH]c(c1)C)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1n[nH]c(c1)C)C)CC(C)(C)C
• InChI: InChI=1S/C17H29N5O2/c1-12-8-13(20-19-12)10-21(5)15(23)9-14-16(24)18-6-7-22(14)11-17(2,3)4/h8,14H,6-7,9-11H2,1-5H3,(H,18,24)(H,19,20)
• InChIKey: ROWPGEMTNZDAIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]acetamide
• IUPAC传统名: 2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]acetamide
• 别名: 2-[1-(2,2-dimethylpropyl)-3-oxo-2-piperazinyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]acetamide

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.5
• LOG S: -0.81
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 2
• LogD (pH = 5.5): -1.3176329
• LogD (pH = 7.4): 0.18868393
• Log P: 0.4127175
• 摩尔折射率: 94.0373 cm^3
• 极化性: 36.066776 Å^3
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.938651
• 质子受体: 4