4-{5-[(3-oxopiperazin-1-yl)methyl]-1-phenyl-1H-1,2,4-triazol-3-yl}benzamide

• ChemBase编号: 476192
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: c1(nc(nn1c1ccccc1)c1ccc(C(=O)N)cc1)CN1CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)Cc1nc(nn1c1ccccc1)c1ccc(cc1)C(=O)N
• InChI: InChI=1S/C20H20N6O2/c21-19(28)14-6-8-15(9-7-14)20-23-17(12-25-11-10-22-18(27)13-25)26(24-20)16-4-2-1-3-5-16/h1-9H,10-13H2,(H2,21,28)(H,22,27)
• InChIKey: UTVNNQHDVRQRIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[(3-oxopiperazin-1-yl)methyl]-1-phenyl-1H-1,2,4-triazol-3-yl}benzamide
• IUPAC传统名: 4-{5-[(3-oxopiperazin-1-yl)methyl]-1-phenyl-1,2,4-triazol-3-yl}benzamide
• 别名: 4-{5-[(3-oxopiperazin-1-yl)methyl]-1-phenyl-1H-1,2,4-triazol-3-yl}benzamide

理论计算性质

JChem

• Acid pKa: 13.643611
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3065984
• LogD (pH = 7.4): 1.3498582
• Log P: 1.350439
• 摩尔折射率: 116.7875 cm^3
• 极化性: 40.839718 Å^3
• 极化表面积: 106.14 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: 1.57
• LOG S: -3.29
• 极化表面积: 106.14 Å^2
• 可自由旋转的化学键: 5