4-{[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]methyl}-2,1,3-benzoxadiazole

• ChemBase编号: 455797
• 分子式: C14H15N7O2
• 平均质量: 313.3146
• 单一同位素质量: 313.12872276
• SMILES: c1(C(=O)N2CCN(Cc3c4c(non4)ccc3)CC2)nc[nH]n1
• Canonical SMILES: O=C(c1n[nH]cn1)N1CCN(CC1)Cc1cccc2c1non2
• InChI: InChI=1S/C14H15N7O2/c22-14(13-15-9-16-17-13)21-6-4-20(5-7-21)8-10-2-1-3-11-12(10)19-23-18-11/h1-3,9H,4-8H2,(H,15,16,17)
• InChIKey: PAINTLJRQNXHGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.232594
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.3177724
• LogD (pH = 7.4): 0.52952826
• Log P: 0.5087285
• 摩尔折射率: 84.1917 cm^3
• 极化性: 31.387774 Å^3
• 极化表面积: 104.04 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: 7
• 质子供体: 1
• Log P: -0.67
• LOG S: -2.22
• 极化表面积: 104.04 Å^2
• 可自由旋转的化学键: 3