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

• ChemBase编号: 733998
• 分子式: C19H19ClN4O3
• 平均质量: 386.83216
• 单一同位素质量: 386.11456817
• SMILES: n1(c(=O)n(nc1c1ccccc1)c1c(Cl)cccc1)CC(=O)NC(CO)C
• Canonical SMILES: OCC(NC(=O)Cn1c(nn(c1=O)c1ccccc1Cl)c1ccccc1)C
• InChI: InChI=1S/C19H19ClN4O3/c1-13(12-25)21-17(26)11-23-18(14-7-3-2-4-8-14)22-24(19(23)27)16-10-6-5-9-15(16)20/h2-10,13,25H,11-12H2,1H3,(H,21,26)
• InChIKey: MGVZPMJBQWFUAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.162642
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.624861
• LogD (pH = 7.4): 2.624861
• Log P: 2.624861
• 摩尔折射率: 101.7265 cm^3
• 极化性: 38.879425 Å^3
• 极化表面积: 85.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.53
• LOG S: -2.47
• 极化表面积: 89.15 Å^2
• 可自由旋转的化学键: 6