N-tert-butyl-2-[6-oxo-4-(piperazin-1-yl)-1,6-dihydropyridazin-1-yl]propanamide

• ChemBase编号: 529902
• 分子式: C15H25N5O2
• 平均质量: 307.3913
• 单一同位素质量: 307.20082507
• SMILES: n1(ncc(cc1=O)N1CCNCC1)C(C(=O)NC(C)(C)C)C
• Canonical SMILES: O=C(C(n1ncc(cc1=O)N1CCNCC1)C)NC(C)(C)C
• InChI: InChI=1S/C15H25N5O2/c1-11(14(22)18-15(2,3)4)20-13(21)9-12(10-17-20)19-7-5-16-6-8-19/h9-11,16H,5-8H2,1-4H3,(H,18,22)
• InChIKey: IZKXMXKJOQIFMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-2-[6-oxo-4-(piperazin-1-yl)-1,6-dihydropyridazin-1-yl]propanamide
• IUPAC传统名: N-tert-butyl-2-[6-oxo-4-(piperazin-1-yl)pyridazin-1-yl]propanamide
• 别名: N-(tert-butyl)-2-(6-oxo-4-piperazin-1-ylpyridazin-1(6H)-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.290881
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.4413302
• LogD (pH = 7.4): -1.9507325
• Log P: -0.4161613
• 摩尔折射率: 86.4102 cm^3
• 极化性: 32.488792 Å^3
• 极化表面积: 77.04 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: 4
• 质子供体: 2
• Log P: -0.36
• LOG S: -2.44
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 4