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

• ChemBase编号: 352492
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: n1(c(=O)n(nc1Cc1ccccc1)c1ccc(cc1)OC)CC(=O)N(C(C)C)C
• Canonical SMILES: COc1ccc(cc1)n1nc(n(c1=O)CC(=O)N(C(C)C)C)Cc1ccccc1
• InChI: InChI=1S/C22H26N4O3/c1-16(2)24(3)21(27)15-25-20(14-17-8-6-5-7-9-17)23-26(22(25)28)18-10-12-19(29-4)13-11-18/h5-13,16H,14-15H2,1-4H3
• InChIKey: HENHHRRWSSSTKK-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-methyl-N-(propan-2-yl)acetamide
• IUPAC传统名: 2-[3-benzyl-1-(4-methoxyphenyl)-5-oxo-1,2,4-triazol-4-yl]-N-isopropyl-N-methylacetamide
• 别名: 2-[3-benzyl-1-(4-methoxyphenyl)-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl]-N-isopropyl-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 16.193888
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1138966
• LogD (pH = 7.4): 3.1138966
• Log P: 3.1138966
• 摩尔折射率: 110.7893 cm^3
• 极化性: 42.544952 Å^3
• 极化表面积: 65.45 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: 0
• Log P: 2.57
• LOG S: -4.27
• 极化表面积: 69.36 Å^2
• 可自由旋转的化学键: 7