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

• ChemBase编号: 571541
• 分子式: C18H17ClN4O2
• 平均质量: 356.80618
• 单一同位素质量: 356.10400348
• SMILES: n1(c(=O)n(c(n1)Cc1ccccc1)CC(=O)NC)c1c(Cl)cccc1
• Canonical SMILES: CNC(=O)Cn1c(Cc2ccccc2)nn(c1=O)c1ccccc1Cl
• InChI: InChI=1S/C18H17ClN4O2/c1-20-17(24)12-22-16(11-13-7-3-2-4-8-13)21-23(18(22)25)15-10-6-5-9-14(15)19/h2-10H,11-12H2,1H3,(H,20,24)
• InChIKey: DKEKUNDGSPCHBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.65002
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8785534
• LogD (pH = 7.4): 2.8785534
• Log P: 2.8785534
• 摩尔折射率: 95.0668 cm^3
• 极化性: 36.408875 Å^3
• 极化表面积: 65.01 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: 1
• Log P: 2.69
• LOG S: -4.1
• 极化表面积: 68.92 Å^2
• 可自由旋转的化学键: 5