2-{1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]acetamide

• ChemBase编号: 646166
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: [nH]1c(=O)[nH]nc1CCNC(=O)CC1N(Cc2c(C)cccc2)CCNC1=O
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccc1C)NCCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C18H24N6O3/c1-12-4-2-3-5-13(12)11-24-9-8-20-17(26)14(24)10-16(25)19-7-6-15-21-18(27)23-22-15/h2-5,14H,6-11H2,1H3,(H,19,25)(H,20,26)(H2,21,22,23,27)
• InChIKey: WHHWNMDBBQPHCP-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-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]acetamide
• IUPAC传统名: 2-{1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]acetamide
• 别名: 2-[1-(2-methylbenzyl)-3-oxo-2-piperazinyl]-N-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 8.563289
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -1.4930142
• LogD (pH = 7.4): -0.2613374
• Log P: -0.25384498
• 摩尔折射率: 99.0305 cm^3
• 极化性: 37.960323 Å^3
• 极化表面积: 114.93 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: 4
• Log P: -1.68
• LOG S: -1.79
• 极化表面积: 122.98 Å^2
• 可自由旋转的化学键: 7