2-{2-oxo-2-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]ethyl}-1,2-dihydrophthalazin-1-one

• ChemBase编号: 319413
• 分子式: C17H17N7O3
• 平均质量: 367.36198
• 单一同位素质量: 367.13928744
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)N1CCN(C(=O)c2nc[nH]n2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)c1n[nH]cn1)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C17H17N7O3/c25-14(10-24-16(26)13-4-2-1-3-12(13)9-20-24)22-5-7-23(8-6-22)17(27)15-18-11-19-21-15/h1-4,9,11H,5-8,10H2,(H,18,19,21)
• InChIKey: FPXWEPDUTXEBCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-oxo-2-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]ethyl}-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-{2-oxo-2-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]ethyl}phthalazin-1-one
• 别名: 2-{2-oxo-2-[4-(1H-1,2,4-triazol-3-ylcarbonyl)-1-piperazinyl]ethyl}-1(2H)-phthalazinone

理论计算性质

JChem

• Acid pKa: 8.226199
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.24685779
• LogD (pH = 7.4): -0.3052593
• Log P: -0.24605757
• 摩尔折射率: 98.2886 cm^3
• 极化性: 35.027973 Å^3
• 极化表面积: 114.86 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: 6
• 质子供体: 1
• Log P: -1.74
• LOG S: -1.7
• 极化表面积: 117.08 Å^2
• 可自由旋转的化学键: 3