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

• ChemBase编号: 427986
• 分子式: C19H18ClN5O3
• 平均质量: 399.83092
• 单一同位素质量: 399.10981714
• SMILES: n1(c(=O)n(nc1c1ccccc1)c1c(Cl)cccc1)CC(=O)NCC(=O)NC
• Canonical SMILES: CNC(=O)CNC(=O)Cn1c(nn(c1=O)c1ccccc1Cl)c1ccccc1
• InChI: InChI=1S/C19H18ClN5O3/c1-21-16(26)11-22-17(27)12-24-18(13-7-3-2-4-8-13)23-25(19(24)28)15-10-6-5-9-14(15)20/h2-10H,11-12H2,1H3,(H,21,26)(H,22,27)
• InChIKey: NPWOXRLEADVAKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[1-(2-chlorophenyl)-5-oxo-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-4-yl]acetamido}-N-methylacetamide
• IUPAC传统名: 2-{2-[1-(2-chlorophenyl)-5-oxo-3-phenyl-1,2,4-triazol-4-yl]acetamido}-N-methylacetamide
• 别名: N~2~-{[1-(2-chlorophenyl)-5-oxo-3-phenyl-1,5-dihydro-4H-1,2,4-triazol-4-yl]acetyl}-N~1~-methylglycinamide

理论计算性质

JChem

• Acid pKa: 11.759169
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7931045
• LogD (pH = 7.4): 1.793088
• Log P: 1.7931048
• 摩尔折射率: 103.8189 cm^3
• 极化性: 39.491837 Å^3
• 极化表面积: 94.11 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: 0.57
• LOG S: -2.6
• 极化表面积: 98.02 Å^2
• 可自由旋转的化学键: 6