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

• ChemBase编号: 608744
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: C(C1N(Cc2cocc2)CCNC1=O)C(=O)N(CCc1cn(nc1)C)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(CCc1cnn(c1)C)C)Cc1cocc1
• InChI: InChI=1S/C18H25N5O3/c1-21(6-3-14-10-20-22(2)11-14)17(24)9-16-18(25)19-5-7-23(16)12-15-4-8-26-13-15/h4,8,10-11,13,16H,3,5-7,9,12H2,1-2H3,(H,19,25)
• InChIKey: APJFCVKECNRKMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.552376
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8125426
• LogD (pH = 7.4): -0.22953641
• Log P: -0.21356384
• 摩尔折射率: 108.3645 cm^3
• 极化性: 37.02598 Å^3
• 极化表面积: 83.61 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: 6
• 质子供体: 1
• Log P: 0.44
• LOG S: -0.53
• 极化表面积: 83.61 Å^2
• 可自由旋转的化学键: 7