2-(5-oxo-1-phenyl-3-propyl-4,5-dihydro-1H-1,2,4-triazol-4-yl)-N-[2-(pyrazin-2-yl)ethyl]acetamide

• ChemBase编号: 417332
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n1(c(=O)n(nc1CCC)c1ccccc1)CC(=O)NCCc1nccnc1
• Canonical SMILES: CCCc1nn(c(=O)n1CC(=O)NCCc1cnccn1)c1ccccc1
• InChI: InChI=1S/C19H22N6O2/c1-2-6-17-23-25(16-7-4-3-5-8-16)19(27)24(17)14-18(26)22-10-9-15-13-20-11-12-21-15/h3-5,7-8,11-13H,2,6,9-10,14H2,1H3,(H,22,26)
• InChIKey: LXXUSKIRKSNVDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-oxo-1-phenyl-3-propyl-4,5-dihydro-1H-1,2,4-triazol-4-yl)-N-[2-(pyrazin-2-yl)ethyl]acetamide
• IUPAC传统名: 2-(5-oxo-1-phenyl-3-propyl-1,2,4-triazol-4-yl)-N-[2-(pyrazin-2-yl)ethyl]acetamide
• 别名: 2-(5-oxo-1-phenyl-3-propyl-1,5-dihydro-4H-1,2,4-triazol-4-yl)-N-[2-(2-pyrazinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.869846
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.192882
• LogD (pH = 7.4): 1.1928862
• Log P: 1.1928864
• 摩尔折射率: 99.244 cm^3
• 极化性: 38.252857 Å^3
• 极化表面积: 90.79 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.9
• 极化表面积: 94.7 Å^2
• 可自由旋转的化学键: 8