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

• ChemBase编号: 328369
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: n1(c(=O)n(nc1c1ccccc1)c1ccc(cc1)OC)CC(=O)N(CC(C)C)C
• Canonical SMILES: COc1ccc(cc1)n1nc(n(c1=O)CC(=O)N(CC(C)C)C)c1ccccc1
• InChI: InChI=1S/C22H26N4O3/c1-16(2)14-24(3)20(27)15-25-21(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: PBUMKCJJEGONOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(4-methoxyphenyl)-5-oxo-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-4-yl]-N-methyl-N-(2-methylpropyl)acetamide
• IUPAC传统名: 2-[1-(4-methoxyphenyl)-5-oxo-3-phenyl-1,2,4-triazol-4-yl]-N-methyl-N-(2-methylpropyl)acetamide
• 别名: N-isobutyl-2-[1-(4-methoxyphenyl)-5-oxo-3-phenyl-1,5-dihydro-4H-1,2,4-triazol-4-yl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 15.207242
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6046515
• LogD (pH = 7.4): 3.6046512
• Log P: 3.6046515
• 摩尔折射率: 111.3147 cm^3
• 极化性: 42.530815 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: 1.17
• LOG S: -3.08
• 极化表面积: 69.36 Å^2
• 可自由旋转的化学键: 7