N-(1-hydroxypropan-2-yl)-2-[5-oxo-3-phenyl-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetamide

• ChemBase编号: 759489
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: n1(c(=O)n(nc1c1ccccc1)CC(=O)NC(CO)C)CCc1ccccc1
• Canonical SMILES: OCC(NC(=O)Cn1nc(n(c1=O)CCc1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C21H24N4O3/c1-16(15-26)22-19(27)14-25-21(28)24(13-12-17-8-4-2-5-9-17)20(23-25)18-10-6-3-7-11-18/h2-11,16,26H,12-15H2,1H3,(H,22,27)
• InChIKey: FPIMTNYOGCHKPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxypropan-2-yl)-2-[5-oxo-3-phenyl-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetamide
• IUPAC传统名: N-(1-hydroxypropan-2-yl)-2-[5-oxo-3-phenyl-4-(2-phenylethyl)-1,2,4-triazol-1-yl]acetamide
• 别名: N-(2-hydroxy-1-methylethyl)-2-[5-oxo-3-phenyl-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.725848
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3759923
• LogD (pH = 7.4): 2.3759923
• Log P: 2.3759923
• 摩尔折射率: 106.5117 cm^3
• 极化性: 40.658154 Å^3
• 极化表面积: 85.24 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: 2
• Log P: 0.57
• LOG S: -2.46
• 极化表面积: 89.15 Å^2
• 可自由旋转的化学键: 8