6-phenyl-5-[4-(1H-1,2,3-triazole-5-carbonyl)piperazin-1-yl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 645241
• 分子式: C17H17N7O2
• 平均质量: 351.36258
• 单一同位素质量: 351.14437282
• SMILES: c1(c(n[nH]c(=O)c1)c1ccccc1)N1CCN(C(=O)c2[nH]nnc2)CC1
• Canonical SMILES: O=C(c1cnn[nH]1)N1CCN(CC1)c1cc(=O)[nH]nc1c1ccccc1
• InChI: InChI=1S/C17H17N7O2/c25-15-10-14(16(21-20-15)12-4-2-1-3-5-12)23-6-8-24(9-7-23)17(26)13-11-18-22-19-13/h1-5,10-11H,6-9H2,(H,20,25)(H,18,19,22)
• InChIKey: OYJHRIVJJSCOGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-phenyl-5-[4-(1H-1,2,3-triazole-5-carbonyl)piperazin-1-yl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-phenyl-5-[4-(3H-1,2,3-triazole-4-carbonyl)piperazin-1-yl]-2H-pyridazin-3-one
• 别名: 6-phenyl-5-[4-(1H-1,2,3-triazol-5-ylcarbonyl)-1-piperazinyl]-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 6.130123
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.025958851
• LogD (pH = 7.4): -1.0672281
• Log P: 0.06300328
• 摩尔折射率: 97.3113 cm^3
• 极化性: 34.85517 Å^3
• 极化表面积: 106.58 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: -0.41
• LOG S: -2.72
• 极化表面积: 110.87 Å^2
• 可自由旋转的化学键: 3