4-(2,4-dioxoimidazolidin-1-yl)-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]benzamide

• ChemBase编号: 640455
• 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)NCc2nc(n[nH]2)c2ccccc2)cc1
• Canonical SMILES: O=C1NC(=O)N(C1)c1ccc(cc1)C(=O)NCc1[nH]nc(n1)c1ccccc1
• InChI: InChI=1S/C19H16N6O3/c26-16-11-25(19(28)22-16)14-8-6-13(7-9-14)18(27)20-10-15-21-17(24-23-15)12-4-2-1-3-5-12/h1-9H,10-11H2,(H,20,27)(H,21,23,24)(H,22,26,28)
• InChIKey: PFRSRMGOCTZAQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,4-dioxoimidazolidin-1-yl)-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]benzamide
• IUPAC传统名: 4-(2,4-dioxoimidazolidin-1-yl)-N-[(5-phenyl-2H-1,2,4-triazol-3-yl)methyl]benzamide
• 别名: 4-(2,4-dioxo-1-imidazolidinyl)-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 8.010487
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.5224413
• LogD (pH = 7.4): 1.4296329
• Log P: 1.5237532
• 摩尔折射率: 111.9077 cm^3
• 极化性: 38.029118 Å^3
• 极化表面积: 120.08 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: 3
• Log P: 0.88
• LOG S: -2.7
• 极化表面积: 120.08 Å^2
• 可自由旋转的化学键: 5