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

• ChemBase编号: 443053
• 分子式: C22H24N4O3
• 平均质量: 392.45096
• 单一同位素质量: 392.18484065
• SMILES: n1(c(=O)n(nc1Cc1ccccc1)c1ccc(cc1)OC)CC(=O)NC1CCC1
• Canonical SMILES: COc1ccc(cc1)n1nc(n(c1=O)CC(=O)NC1CCC1)Cc1ccccc1
• InChI: InChI=1S/C22H24N4O3/c1-29-19-12-10-18(11-13-19)26-22(28)25(15-21(27)23-17-8-5-9-17)20(24-26)14-16-6-3-2-4-7-16/h2-4,6-7,10-13,17H,5,8-9,14-15H2,1H3,(H,23,27)
• InChIKey: RAPDVPMTTRPOGB-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-cyclobutylacetamide
• IUPAC传统名: 2-[3-benzyl-1-(4-methoxyphenyl)-5-oxo-1,2,4-triazol-4-yl]-N-cyclobutylacetamide
• 别名: 2-[3-benzyl-1-(4-methoxyphenyl)-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl]-N-cyclobutylacetamide

理论计算性质

JChem

• Acid pKa: 14.953779
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0269706
• LogD (pH = 7.4): 3.0269706
• Log P: 3.0269706
• 摩尔折射率: 108.5374 cm^3
• 极化性: 41.820087 Å^3
• 极化表面积: 74.24 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: 2.31
• LOG S: -4.03
• 极化表面积: 78.15 Å^2
• 可自由旋转的化学键: 7