4-(2,4-dioxoimidazolidin-1-yl)-N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}benzamide

• ChemBase编号: 520376
• 分子式: C17H20N6O3
• 平均质量: 356.3791
• 单一同位素质量: 356.15968853
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)N(Cc2n(cnn2)C(C)C)C)cc1
• Canonical SMILES: CC(n1cnnc1CN(C(=O)c1ccc(cc1)N1CC(=O)NC1=O)C)C
• InChI: InChI=1S/C17H20N6O3/c1-11(2)23-10-18-20-14(23)8-21(3)16(25)12-4-6-13(7-5-12)22-9-15(24)19-17(22)26/h4-7,10-11H,8-9H2,1-3H3,(H,19,24,26)
• InChIKey: KMFBZEHPFZKTIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,4-dioxoimidazolidin-1-yl)-N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}benzamide
• IUPAC传统名: 4-(2,4-dioxoimidazolidin-1-yl)-N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N-methylbenzamide
• 别名: 4-(2,4-dioxo-1-imidazolidinyl)-N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 9.064493
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.55504596
• LogD (pH = 7.4): -0.56401396
• Log P: -0.5548166
• 摩尔折射率: 95.7669 cm^3
• 极化性: 35.105656 Å^3
• 极化表面积: 100.43 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: 1
• Log P: -0.99
• LOG S: -2.26
• 极化表面积: 100.43 Å^2
• 可自由旋转的化学键: 5