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

• ChemBase编号: 593943
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: n1(c(=O)n(nc1CCC)c1ccccc1)CC(=O)NCc1n(ccn1)CCC
• Canonical SMILES: CCCc1nn(c(=O)n1CC(=O)NCc1nccn1CCC)c1ccccc1
• InChI: InChI=1S/C20H26N6O2/c1-3-8-17-23-26(16-9-6-5-7-10-16)20(28)25(17)15-19(27)22-14-18-21-11-13-24(18)12-4-2/h5-7,9-11,13H,3-4,8,12,14-15H2,1-2H3,(H,22,27)
• InChIKey: YIZHVOOAWHIVHD-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-[(1-propyl-1H-imidazol-2-yl)methyl]acetamide
• IUPAC传统名: 2-(5-oxo-1-phenyl-3-propyl-1,2,4-triazol-4-yl)-N-[(1-propylimidazol-2-yl)methyl]acetamide
• 别名: 2-(5-oxo-1-phenyl-3-propyl-1,5-dihydro-4H-1,2,4-triazol-4-yl)-N-[(1-propyl-1H-imidazol-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.073756
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8310088
• LogD (pH = 7.4): 2.3506432
• Log P: 2.3674493
• 摩尔折射率: 105.8317 cm^3
• 极化性: 40.457638 Å^3
• 极化表面积: 82.83 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.68
• LOG S: -4.28
• 极化表面积: 86.74 Å^2
• 可自由旋转的化学键: 9