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

• ChemBase编号: 617586
• 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)NCCn1nccc1)Cc1c(C)cccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccc1C)NCCn1cccn1
• InChI: InChI=1S/C19H25N5O2/c1-15-5-2-3-6-16(15)14-23-11-8-21-19(26)17(23)13-18(25)20-9-12-24-10-4-7-22-24/h2-7,10,17H,8-9,11-14H2,1H3,(H,20,25)(H,21,26)
• InChIKey: UBOBJUFNSSQBFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.024042
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.641949
• LogD (pH = 7.4): 0.6166092
• Log P: 0.72452253
• 摩尔折射率: 110.717 cm^3
• 极化性: 38.286755 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: 5
• 质子供体: 2
• Log P: 1.92
• LOG S: -1.32
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7