N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-2-(5-oxo-1-phenyl-3-propyl-4,5-dihydro-1H-1,2,4-triazol-4-yl)acetamide

• ChemBase编号: 577264
• 分子式: C19H22N6O3
• 平均质量: 382.41638
• 单一同位素质量: 382.17533859
• SMILES: n1(c(=O)n(nc1CCC)c1ccccc1)CC(=O)NCc1nc(nc(c1)O)C
• Canonical SMILES: CCCc1nn(c(=O)n1CC(=O)NCc1cc(O)nc(n1)C)c1ccccc1
• InChI: InChI=1S/C19H22N6O3/c1-3-7-16-23-25(15-8-5-4-6-9-15)19(28)24(16)12-18(27)20-11-14-10-17(26)22-13(2)21-14/h4-6,8-10H,3,7,11-12H2,1-2H3,(H,20,27)(H,21,22,26)
• InChIKey: FSPSAIZAFTXGRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-2-(5-oxo-1-phenyl-3-propyl-4,5-dihydro-1H-1,2,4-triazol-4-yl)acetamide
• IUPAC传统名: N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-2-(5-oxo-1-phenyl-3-propyl-1,2,4-triazol-4-yl)acetamide
• 别名: N-[(6-hydroxy-2-methyl-4-pyrimidinyl)methyl]-2-(5-oxo-1-phenyl-3-propyl-1,5-dihydro-4H-1,2,4-triazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.933625
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.110113
• LogD (pH = 7.4): 3.1101074
• Log P: 3.11012
• 摩尔折射率: 102.4415 cm^3
• 极化性: 38.8165 Å^3
• 极化表面积: 111.02 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: 6
• 质子供体: 2
• Log P: 0.35
• LOG S: -3.6
• 极化表面积: 114.93 Å^2
• 可自由旋转的化学键: 7