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

• ChemBase编号: 825251
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: n1(c(=O)n(nc1Cc1ccccc1)c1cc(ccc1)C)CC(=O)N(CCO)C
• Canonical SMILES: OCCN(C(=O)Cn1c(Cc2ccccc2)nn(c1=O)c1cccc(c1)C)C
• InChI: InChI=1S/C21H24N4O3/c1-16-7-6-10-18(13-16)25-21(28)24(15-20(27)23(2)11-12-26)19(22-25)14-17-8-4-3-5-9-17/h3-10,13,26H,11-12,14-15H2,1-2H3
• InChIKey: HWUFJTDQUSQPFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.482248
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.321504
• LogD (pH = 7.4): 2.321504
• Log P: 2.321504
• 摩尔折射率: 106.4922 cm^3
• 极化性: 40.57474 Å^3
• 极化表面积: 76.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.74
• LOG S: -4.31
• 极化表面积: 80.36 Å^2
• 可自由旋转的化学键: 7