2-[1-(3-methylbut-2-en-1-yl)-3-oxopiperazin-2-yl]-N-{[2-(1H-pyrazol-1-yl)phenyl]methyl}acetamide

• ChemBase编号: 669992
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: n1(nccc1)c1c(CNC(=O)CC2C(=O)NCCN2CC=C(C)C)cccc1
• Canonical SMILES: O=C(CC1N(CCNC1=O)CC=C(C)C)NCc1ccccc1n1cccn1
• InChI: InChI=1S/C21H27N5O2/c1-16(2)8-12-25-13-10-22-21(28)19(25)14-20(27)23-15-17-6-3-4-7-18(17)26-11-5-9-24-26/h3-9,11,19H,10,12-15H2,1-2H3,(H,22,28)(H,23,27)
• InChIKey: KGBKWNYYGNCVFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(3-methylbut-2-en-1-yl)-3-oxopiperazin-2-yl]-N-{[2-(1H-pyrazol-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: 2-[1-(3-methylbut-2-en-1-yl)-3-oxopiperazin-2-yl]-N-{[2-(pyrazol-1-yl)phenyl]methyl}acetamide
• 别名: 2-[1-(3-methyl-2-buten-1-yl)-3-oxo-2-piperazinyl]-N-[2-(1H-pyrazol-1-yl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.19033
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.34323928
• LogD (pH = 7.4): 1.3712482
• Log P: 1.4285848
• 摩尔折射率: 110.1633 cm^3
• 极化性: 42.47418 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: 4
• 质子供体: 2
• Log P: 1.3
• LOG S: -3.09
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7