N-ethyl-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide

• ChemBase编号: 507018
• 分子式: C18H25N5O2S
• 平均质量: 375.4884
• 单一同位素质量: 375.17289607
• SMILES: C(C1N(Cc2sccc2)CCNC1=O)C(=O)N(CCn1nccc1)CC
• Canonical SMILES: CCN(C(=O)CC1C(=O)NCCN1Cc1cccs1)CCn1cccn1
• InChI: InChI=1S/C18H25N5O2S/c1-2-21(10-11-23-8-4-6-20-23)17(24)13-16-18(25)19-7-9-22(16)14-15-5-3-12-26-15/h3-6,8,12,16H,2,7,9-11,13-14H2,1H3,(H,19,25)
• InChIKey: DEVGGTGMPLZNCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide
• IUPAC传统名: N-ethyl-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]-N-[2-(pyrazol-1-yl)ethyl]acetamide
• 别名: N-ethyl-2-[3-oxo-1-(2-thienylmethyl)-2-piperazinyl]-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 2.15
• LOG S: -1.26
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5

JChem

• LogD (pH = 5.5): -0.2993415
• LogD (pH = 7.4): 0.6572927
• Log P: 0.7044665
• 摩尔折射率: 112.211 cm^3
• 极化性: 38.887802 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
• Acid pKa: 13.874045
• 质子受体: 4
• 质子供体: 1