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

• ChemBase编号: 483581
• 分子式: C15H16N6O3
• 平均质量: 328.32594
• 单一同位素质量: 328.1283884
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)NC(c2nc([nH]n2)C)C)cc1
• Canonical SMILES: O=C1NC(=O)N(C1)c1ccc(cc1)C(=O)NC(c1n[nH]c(n1)C)C
• InChI: InChI=1S/C15H16N6O3/c1-8(13-17-9(2)19-20-13)16-14(23)10-3-5-11(6-4-10)21-7-12(22)18-15(21)24/h3-6,8H,7H2,1-2H3,(H,16,23)(H,17,19,20)(H,18,22,24)
• InChIKey: IUZYFCJOPXFTSO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.744347
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.20437713
• LogD (pH = 7.4): 0.18584086
• Log P: 0.20490937
• 摩尔折射率: 85.6149 cm^3
• 极化性: 31.445732 Å^3
• 极化表面积: 120.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.96
• LOG S: -2.08
• 极化表面积: 120.08 Å^2
• 可自由旋转的化学键: 4