2-{3-oxo-1-[(2E)-3-phenylprop-2-en-1-yl]piperazin-2-yl}-N-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]acetamide

• ChemBase编号: 423284
• 分子式: C19H24N6O3
• 平均质量: 384.43226
• 单一同位素质量: 384.19098866
• SMILES: [nH]1c(=O)[nH]nc1CCNC(=O)CC1C(=O)NCCN1C/C=C/c1ccccc1
• Canonical SMILES: O=C(CC1N(CCNC1=O)C/C=C/c1ccccc1)NCCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C19H24N6O3/c26-17(20-9-8-16-22-19(28)24-23-16)13-15-18(27)21-10-12-25(15)11-4-7-14-5-2-1-3-6-14/h1-7,15H,8-13H2,(H,20,26)(H,21,27)(H2,22,23,24,28)/b7-4+
• InChIKey: BPHDXDRYBBTHSO-QPJJXVBHSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-oxo-1-[(2E)-3-phenylprop-2-en-1-yl]piperazin-2-yl}-N-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]acetamide
• IUPAC传统名: N-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-2-{3-oxo-1-[(2E)-3-phenylprop-2-en-1-yl]piperazin-2-yl}acetamide
• 别名: N-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-2-{3-oxo-1-[(2E)-3-phenyl-2-propen-1-yl]-2-piperazinyl}acetamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 8.556306
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.7241909
• LogD (pH = 7.4): -0.07820391
• Log P: -0.0300808
• 摩尔折射率: 104.3079 cm^3
• 极化性: 39.695366 Å^3
• 极化表面积: 114.93 Å^2
• 可自由旋转的化学键: 8

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: -1.48
• LOG S: -2.05
• 极化表面积: 122.98 Å^2
• 可自由旋转的化学键: 8