1-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]-4-(1H-1,2,4-triazole-3-carbonyl)piperazine

• ChemBase编号: 548134
• 分子式: C16H18N8O
• 平均质量: 338.36712
• 单一同位素质量: 338.16035724
• SMILES: n1n(cc(n1)CN1CCN(C(=O)c2nc[nH]n2)CC1)c1ccccc1
• Canonical SMILES: O=C(c1n[nH]cn1)N1CCN(CC1)Cc1nnn(c1)c1ccccc1
• InChI: InChI=1S/C16H18N8O/c25-16(15-17-12-18-20-15)23-8-6-22(7-9-23)10-13-11-24(21-19-13)14-4-2-1-3-5-14/h1-5,11-12H,6-10H2,(H,17,18,20)
• InChIKey: MTJFOBVRSPNLLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.2263975
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6756676
• LogD (pH = 7.4): 0.6978474
• Log P: 0.75817484
• 摩尔折射率: 94.3114 cm^3
• 极化性: 34.920105 Å^3
• 极化表面积: 95.83 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: 6
• 质子供体: 1
• Log P: -0.55
• LOG S: -2.51
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 4