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

• ChemBase编号: 422056
• 分子式: C19H19ClN4O4
• 平均质量: 402.83156
• 单一同位素质量: 402.10948279
• SMILES: n1(c(=O)n(nc1c1ccccc1)c1ccc(cc1)Cl)CC(=O)NCC(O)CO
• Canonical SMILES: OCC(CNC(=O)Cn1c(nn(c1=O)c1ccc(cc1)Cl)c1ccccc1)O
• InChI: InChI=1S/C19H19ClN4O4/c20-14-6-8-15(9-7-14)24-19(28)23(11-17(27)21-10-16(26)12-25)18(22-24)13-4-2-1-3-5-13/h1-9,16,25-26H,10-12H2,(H,21,27)
• InChIKey: UDUWEIZPQWLAMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.79982
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.5779511
• LogD (pH = 7.4): 1.577951
• Log P: 1.5779511
• 摩尔折射率: 103.2702 cm^3
• 极化性: 39.519066 Å^3
• 极化表面积: 105.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.14
• LOG S: -3.57
• 极化表面积: 109.38 Å^2
• 可自由旋转的化学键: 7