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

• ChemBase编号: 344150
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: C(C1C(=O)NCCN1CCC(C)C)C(=O)N(Cc1cn(nc1)C)CC
• Canonical SMILES: CCN(C(=O)CC1N(CCNC1=O)CCC(C)C)Cc1cnn(c1)C
• InChI: InChI=1S/C18H31N5O2/c1-5-22(13-15-11-20-21(4)12-15)17(24)10-16-18(25)19-7-9-23(16)8-6-14(2)3/h11-12,14,16H,5-10,13H2,1-4H3,(H,19,25)
• InChIKey: AOOMBVYTAWOYBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.111751
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2500701
• LogD (pH = 7.4): 0.32202524
• Log P: 0.6007824
• 摩尔折射率: 109.6543 cm^3
• 极化性: 37.901573 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: 5
• 质子供体: 1
• Log P: 1.91
• LOG S: -1.58
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6