1-[4-(1H-pyrazol-3-yl)benzoyl]-4-(1H-1,2,4-triazole-3-carbonyl)piperazine

• ChemBase编号: 543351
• 分子式: C17H17N7O2
• 平均质量: 351.36258
• 单一同位素质量: 351.14437282
• SMILES: c1(C(=O)N2CCN(C(=O)c3ccc(c4n[nH]cc4)cc3)CC2)nc[nH]n1
• Canonical SMILES: O=C(c1ccc(cc1)c1cc[nH]n1)N1CCN(CC1)C(=O)c1nc[nH]n1
• InChI: InChI=1S/C17H17N7O2/c25-16(13-3-1-12(2-4-13)14-5-6-19-21-14)23-7-9-24(10-8-23)17(26)15-18-11-20-22-15/h1-6,11H,7-10H2,(H,19,21)(H,18,20,22)
• InChIKey: VASFCGGDLNGGJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.226199
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.77524465
• LogD (pH = 7.4): 0.7169898
• Log P: 0.77619344
• 摩尔折射率: 96.8956 cm^3
• 极化性: 35.947765 Å^3
• 极化表面积: 110.87 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: 5
• 质子供体: 2
• Log P: -1.67
• LOG S: -1.65
• 极化表面积: 110.87 Å^2
• 可自由旋转的化学键: 3