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

• ChemBase编号: 686119
• 分子式: C20H21N5O4
• 平均质量: 395.41184
• 单一同位素质量: 395.15935418
• SMILES: n1(c(=O)n(nc1Cc1ccccc1)c1ccc(cc1)OC)CC(=O)NCC(=O)N
• Canonical SMILES: COc1ccc(cc1)n1nc(n(c1=O)CC(=O)NCC(=O)N)Cc1ccccc1
• InChI: InChI=1S/C20H21N5O4/c1-29-16-9-7-15(8-10-16)25-20(28)24(13-19(27)22-12-17(21)26)18(23-25)11-14-5-3-2-4-6-14/h2-10H,11-13H2,1H3,(H2,21,26)(H,22,27)
• InChIKey: IFNKILQEVDSPKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-benzyl-1-(4-methoxyphenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl]-N-(carbamoylmethyl)acetamide
• IUPAC传统名: 2-[3-benzyl-1-(4-methoxyphenyl)-5-oxo-1,2,4-triazol-4-yl]-N-(carbamoylmethyl)acetamide
• 别名: N~2~-{[3-benzyl-1-(4-methoxyphenyl)-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl]acetyl}glycinamide

理论计算性质

JChem

• Acid pKa: 12.296143
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7878781
• LogD (pH = 7.4): 0.78787327
• Log P: 0.78787816
• 摩尔折射率: 104.632 cm^3
• 极化性: 40.11597 Å^3
• 极化表面积: 117.33 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.87
• LOG S: -2.83
• 极化表面积: 121.24 Å^2
• 可自由旋转的化学键: 8