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

• ChemBase编号: 759551
• 分子式: C22H27N5O3
• 平均质量: 409.48148
• 单一同位素质量: 409.21138975
• SMILES: n1(c(=O)n(nc1Cc1ccccc1)c1ccc(cc1)OC)CC(=O)NCCN(C)C
• Canonical SMILES: COc1ccc(cc1)n1nc(n(c1=O)CC(=O)NCCN(C)C)Cc1ccccc1
• InChI: InChI=1S/C22H27N5O3/c1-25(2)14-13-23-21(28)16-26-20(15-17-7-5-4-6-8-17)24-27(22(26)29)18-9-11-19(30-3)12-10-18/h4-12H,13-16H2,1-3H3,(H,23,28)
• InChIKey: WDGBGBAACVOVFR-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-[2-(dimethylamino)ethyl]acetamide
• IUPAC传统名: 2-[3-benzyl-1-(4-methoxyphenyl)-5-oxo-1,2,4-triazol-4-yl]-N-[2-(dimethylamino)ethyl]acetamide
• 别名: 2-[3-benzyl-1-(4-methoxyphenyl)-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl]-N-[2-(dimethylamino)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.114396
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.75264144
• LogD (pH = 7.4): 0.9958577
• Log P: 2.135482
• 摩尔折射率: 114.7443 cm^3
• 极化性: 44.07318 Å^3
• 极化表面积: 77.48 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.54
• LOG S: -3.5
• 极化表面积: 81.39 Å^2
• 可自由旋转的化学键: 9