N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-{1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 761913
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1cn(nc1)C)Cc1ccc(cc1)C
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(cc1)C)NCc1cnn(c1)C
• InChI: InChI=1S/C19H25N5O2/c1-14-3-5-15(6-4-14)13-24-8-7-20-19(26)17(24)9-18(25)21-10-16-11-22-23(2)12-16/h3-6,11-12,17H,7-10,13H2,1-2H3,(H,20,26)(H,21,25)
• InChIKey: DNYUTEPNNKXTPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.942406
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.4362734
• LogD (pH = 7.4): 0.59017587
• Log P: 0.64727473
• 摩尔折射率: 111.2406 cm^3
• 极化性: 38.203606 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.43
• LOG S: -1.91
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6