1-(5-phenyl-1,2-oxazole-3-carbonyl)-4-(1H-1,2,4-triazole-3-carbonyl)piperazine

• ChemBase编号: 752684
• 分子式: C17H16N6O3
• 平均质量: 352.34734
• 单一同位素质量: 352.1283884
• SMILES: c1(noc(c1)c1ccccc1)C(=O)N1CCN(C(=O)c2nc[nH]n2)CC1
• Canonical SMILES: O=C(c1noc(c1)c1ccccc1)N1CCN(CC1)C(=O)c1n[nH]cn1
• InChI: InChI=1S/C17H16N6O3/c24-16(13-10-14(26-21-13)12-4-2-1-3-5-12)22-6-8-23(9-7-22)17(25)15-18-11-19-20-15/h1-5,10-11H,6-9H2,(H,18,19,20)
• InChIKey: YNMDCRQVGKAJON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-phenyl-1,2-oxazole-3-carbonyl)-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• IUPAC传统名: 1-(5-phenyl-1,2-oxazole-3-carbonyl)-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• 别名: 1-[(5-phenyl-3-isoxazolyl)carbonyl]-4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazine

理论计算性质

JChem

• Acid pKa: 8.226198
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8070879
• LogD (pH = 7.4): 0.7486864
• Log P: 0.80788815
• 摩尔折射率: 94.5277 cm^3
• 极化性: 35.168133 Å^3
• 极化表面积: 108.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.79
• LOG S: -1.55
• 极化表面积: 108.22 Å^2
• 可自由旋转的化学键: 3