4-(2,4-dioxoimidazolidin-1-yl)-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}benzamide

• ChemBase编号: 597570
• 分子式: C19H16N6O3
• 平均质量: 376.36874
• 单一同位素质量: 376.1283884
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)NCc2c(n3ncnc3)cccc2)cc1
• Canonical SMILES: O=C1NC(=O)N(C1)c1ccc(cc1)C(=O)NCc1ccccc1n1cncn1
• InChI: InChI=1S/C19H16N6O3/c26-17-10-24(19(28)23-17)15-7-5-13(6-8-15)18(27)21-9-14-3-1-2-4-16(14)25-12-20-11-22-25/h1-8,11-12H,9-10H2,(H,21,27)(H,23,26,28)
• InChIKey: SMHPRFHIKPHQOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,4-dioxoimidazolidin-1-yl)-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}benzamide
• IUPAC传统名: 4-(2,4-dioxoimidazolidin-1-yl)-N-{[2-(1,2,4-triazol-1-yl)phenyl]methyl}benzamide
• 别名: 4-(2,4-dioxo-1-imidazolidinyl)-N-[2-(1H-1,2,4-triazol-1-yl)benzyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.064496
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.629288
• LogD (pH = 7.4): 0.62030524
• Log P: 0.6295024
• 摩尔折射率: 101.8439 cm^3
• 极化性: 38.022232 Å^3
• 极化表面积: 109.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.44
• LOG S: -2.32
• 极化表面积: 109.22 Å^2
• 可自由旋转的化学键: 5