2-[1-(3-methylphenyl)-5-oxo-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-4-yl]-N-(pyrimidin-4-ylmethyl)acetamide

• ChemBase编号: 402519
• 分子式: C22H20N6O2
• 平均质量: 400.4332
• 单一同位素质量: 400.16477391
• SMILES: n1(c(=O)n(nc1c1ccccc1)c1cc(ccc1)C)CC(=O)NCc1ncncc1
• Canonical SMILES: Cc1cccc(c1)n1nc(n(c1=O)CC(=O)NCc1ccncn1)c1ccccc1
• InChI: InChI=1S/C22H20N6O2/c1-16-6-5-9-19(12-16)28-22(30)27(21(26-28)17-7-3-2-4-8-17)14-20(29)24-13-18-10-11-23-15-25-18/h2-12,15H,13-14H2,1H3,(H,24,29)
• InChIKey: KXTYQNZSKIBQPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(3-methylphenyl)-5-oxo-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-4-yl]-N-(pyrimidin-4-ylmethyl)acetamide
• IUPAC传统名: 2-[1-(3-methylphenyl)-5-oxo-3-phenyl-1,2,4-triazol-4-yl]-N-(pyrimidin-4-ylmethyl)acetamide
• 别名: 2-[1-(3-methylphenyl)-5-oxo-3-phenyl-1,5-dihydro-4H-1,2,4-triazol-4-yl]-N-(4-pyrimidinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.2202015
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6901765
• LogD (pH = 7.4): 2.6901984
• Log P: 2.6901994
• 摩尔折射率: 112.0065 cm^3
• 极化性: 42.21871 Å^3
• 极化表面积: 90.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.16
• LOG S: -3.57
• 极化表面积: 94.7 Å^2
• 可自由旋转的化学键: 6