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

• ChemBase编号: 384740
• 分子式: C19H19ClN4O2
• 平均质量: 370.83276
• 单一同位素质量: 370.11965355
• SMILES: n1(c(=O)n(nc1c1ccccc1)c1c(Cl)cccc1)CC(=O)N(CC)C
• Canonical SMILES: CCN(C(=O)Cn1c(nn(c1=O)c1ccccc1Cl)c1ccccc1)C
• InChI: InChI=1S/C19H19ClN4O2/c1-3-22(2)17(25)13-23-18(14-9-5-4-6-10-14)21-24(19(23)26)16-12-8-7-11-15(16)20/h4-12H,3,13H2,1-2H3
• InChIKey: ATKSHHCNHYYURL-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-ethyl-N-methylacetamide
• IUPAC传统名: 2-[1-(2-chlorophenyl)-5-oxo-3-phenyl-1,2,4-triazol-4-yl]-N-ethyl-N-methylacetamide
• 别名: 2-[1-(2-chlorophenyl)-5-oxo-3-phenyl-1,5-dihydro-4H-1,2,4-triazol-4-yl]-N-ethyl-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 15.212498
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.478872
• LogD (pH = 7.4): 3.478872
• Log P: 3.478872
• 摩尔折射率: 100.6607 cm^3
• 极化性: 38.230877 Å^3
• 极化表面积: 56.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.59
• LOG S: -3.26
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 5