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

• ChemBase编号: 647711
• 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)c1ccc(cc1)Cl)CC(=O)N(CCO)C
• Canonical SMILES: OCCN(C(=O)Cn1c(nn(c1=O)c1ccc(cc1)Cl)c1ccccc1)C
• InChI: InChI=1S/C19H19ClN4O3/c1-22(11-12-25)17(26)13-23-18(14-5-3-2-4-6-14)21-24(19(23)27)16-9-7-15(20)8-10-16/h2-10,25H,11-13H2,1H3
• InChIKey: BROJPUVBQIQDCA-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-hydroxyethyl)-N-methylacetamide
• IUPAC传统名: 2-[1-(4-chlorophenyl)-5-oxo-3-phenyl-1,2,4-triazol-4-yl]-N-(2-hydroxyethyl)-N-methylacetamide
• 别名: 2-[1-(4-chlorophenyl)-5-oxo-3-phenyl-1,5-dihydro-4H-1,2,4-triazol-4-yl]-N-(2-hydroxyethyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 15.038049
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.431962
• LogD (pH = 7.4): 2.431962
• Log P: 2.431962
• 摩尔折射率: 102.2044 cm^3
• 极化性: 38.8602 Å^3
• 极化表面积: 76.45 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: 1
• Log P: 1.18
• LOG S: -3.03
• 极化表面积: 80.36 Å^2
• 可自由旋转的化学键: 6