4-{2-[3-butyl-5-oxo-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetyl}piperazin-2-one

• ChemBase编号: 563340
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: n1(c(=O)n(nc1CCCC)CC(=O)N1CC(=O)NCC1)CCc1ccccc1
• Canonical SMILES: CCCCc1nn(c(=O)n1CCc1ccccc1)CC(=O)N1CCNC(=O)C1
• InChI: InChI=1S/C20H27N5O3/c1-2-3-9-17-22-25(15-19(27)23-13-11-21-18(26)14-23)20(28)24(17)12-10-16-7-5-4-6-8-16/h4-8H,2-3,9-15H2,1H3,(H,21,26)
• InChIKey: UPUQVTQIMDIECT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[3-butyl-5-oxo-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetyl}piperazin-2-one
• IUPAC传统名: 4-{2-[3-butyl-5-oxo-4-(2-phenylethyl)-1,2,4-triazol-1-yl]acetyl}piperazin-2-one
• 别名: 4-{[3-butyl-5-oxo-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.705484
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3318858
• LogD (pH = 7.4): 1.3318857
• Log P: 1.3318858
• 摩尔折射率: 104.6902 cm^3
• 极化性: 40.17498 Å^3
• 极化表面积: 85.32 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: 4
• 质子供体: 1
• Log P: -0.53
• LOG S: -2.87
• 极化表面积: 89.23 Å^2
• 可自由旋转的化学键: 8