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

• ChemBase编号: 662183
• 分子式: C20H21ClN4O2
• 平均质量: 384.85934
• 单一同位素质量: 384.13530361
• SMILES: n1(c(=O)n(nc1c1ccccc1)c1c(Cl)cccc1)CC(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)Cn1c(nn(c1=O)c1ccccc1Cl)c1ccccc1)CC
• InChI: InChI=1S/C20H21ClN4O2/c1-3-23(4-2)18(26)14-24-19(15-10-6-5-7-11-15)22-25(20(24)27)17-13-9-8-12-16(17)21/h5-13H,3-4,14H2,1-2H3
• InChIKey: UOZSNSVAZBZDKY-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,N-diethylacetamide
• IUPAC传统名: 2-[1-(2-chlorophenyl)-5-oxo-3-phenyl-1,2,4-triazol-4-yl]-N,N-diethylacetamide
• 别名: 2-[1-(2-chlorophenyl)-5-oxo-3-phenyl-1,5-dihydro-4H-1,2,4-triazol-4-yl]-N,N-diethylacetamide

理论计算性质

JChem

• Acid pKa: 15.181795
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.83568
• LogD (pH = 7.4): 3.83568
• Log P: 3.83568
• 摩尔折射率: 105.4093 cm^3
• 极化性: 40.06764 Å^3
• 极化表面积: 56.22 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: 3
• 质子供体: 0
• Log P: 2.12
• LOG S: -3.82
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 6