2-[6-oxo-4-(piperazin-1-yl)-1,6-dihydropyridazin-1-yl]-N-propylpropanamide

• ChemBase编号: 751542
• 分子式: C14H23N5O2
• 平均质量: 293.36472
• 单一同位素质量: 293.185175
• SMILES: n1(ncc(cc1=O)N1CCNCC1)C(C(=O)NCCC)C
• Canonical SMILES: CCCNC(=O)C(n1ncc(cc1=O)N1CCNCC1)C
• InChI: InChI=1S/C14H23N5O2/c1-3-4-16-14(21)11(2)19-13(20)9-12(10-17-19)18-7-5-15-6-8-18/h9-11,15H,3-8H2,1-2H3,(H,16,21)
• InChIKey: VRNSBRUJHWJLEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.440115
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.6159596
• LogD (pH = 7.4): -2.1253617
• Log P: -0.59079057
• 摩尔折射率: 81.8772 cm^3
• 极化性: 30.653955 Å^3
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.52
• LOG S: -2.21
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5