1-{1-[(2-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-4-(1H-1,2,4-triazole-3-carbonyl)piperazine

• ChemBase编号: 550203
• 分子式: C17H17FN8O2
• 平均质量: 384.3676832
• 单一同位素质量: 384.14585004
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)N1CCN(C(=O)c2nc[nH]n2)CC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1F)N1CCN(CC1)C(=O)c1n[nH]cn1
• InChI: InChI=1S/C17H17FN8O2/c18-13-4-2-1-3-12(13)9-26-10-14(21-23-26)16(27)24-5-7-25(8-6-24)17(28)15-19-11-20-22-15/h1-4,10-11H,5-9H2,(H,19,20,22)
• InChIKey: LFQVMDVOIVXMKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• IUPAC传统名: 1-{1-[(2-fluorophenyl)methyl]-1,2,3-triazole-4-carbonyl}-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• 别名: 1-{[1-(2-fluorobenzyl)-1H-1,2,3-triazol-4-yl]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: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5234783
• LogD (pH = 7.4): 0.4650769
• Log P: 0.52427864
• 摩尔折射率: 110.1614 cm^3
• 极化性: 35.34544 Å^3
• 极化表面积: 112.9 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: -2.34
• LOG S: -1.31
• 极化表面积: 112.9 Å^2
• 可自由旋转的化学键: 4