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

• ChemBase编号: 423413
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: n1(c(=O)n(nc1Cc1ccccc1)c1cc(ccc1)C)CC(=O)NCC(=O)N
• Canonical SMILES: NC(=O)CNC(=O)Cn1c(Cc2ccccc2)nn(c1=O)c1cccc(c1)C
• InChI: InChI=1S/C20H21N5O3/c1-14-6-5-9-16(10-14)25-20(28)24(13-19(27)22-12-17(21)26)18(23-25)11-15-7-3-2-4-8-15/h2-10H,11-13H2,1H3,(H2,21,26)(H,22,27)
• InChIKey: WAKQWMJLYVNHLY-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-(carbamoylmethyl)acetamide
• IUPAC传统名: 2-[3-benzyl-1-(3-methylphenyl)-5-oxo-1,2,4-triazol-4-yl]-N-(carbamoylmethyl)acetamide
• 别名: N~2~-{[3-benzyl-1-(3-methylphenyl)-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl]acetyl}glycinamide

理论计算性质

JChem

• Acid pKa: 12.593936
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4589708
• LogD (pH = 7.4): 1.4589684
• Log P: 1.4589708
• 摩尔折射率: 103.21 cm^3
• 极化性: 39.33872 Å^3
• 极化表面积: 108.1 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: 2
• Log P: 2.23
• LOG S: -3.87
• 极化表面积: 112.01 Å^2
• 可自由旋转的化学键: 7