2-[6-oxo-4-(piperidin-1-yl)-1,6-dihydropyridazin-1-yl]-N-[2-(propylsulfanyl)phenyl]acetamide

• ChemBase编号: 770531
• 分子式: C20H26N4O2S
• 平均质量: 386.51104
• 单一同位素质量: 386.17764709
• SMILES: n1(c(=O)cc(cn1)N1CCCCC1)CC(=O)Nc1c(SCCC)cccc1
• Canonical SMILES: CCCSc1ccccc1NC(=O)Cn1ncc(cc1=O)N1CCCCC1
• InChI: InChI=1S/C20H26N4O2S/c1-2-12-27-18-9-5-4-8-17(18)22-19(25)15-24-20(26)13-16(14-21-24)23-10-6-3-7-11-23/h4-5,8-9,13-14H,2-3,6-7,10-12,15H2,1H3,(H,22,25)
• InChIKey: UMDZUJLVYAFCAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[6-oxo-4-(piperidin-1-yl)-1,6-dihydropyridazin-1-yl]-N-[2-(propylsulfanyl)phenyl]acetamide
• IUPAC传统名: 2-[6-oxo-4-(piperidin-1-yl)pyridazin-1-yl]-N-[2-(propylsulfanyl)phenyl]acetamide
• 别名: 2-[6-oxo-4-(1-piperidinyl)-1(6H)-pyridazinyl]-N-[2-(propylthio)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.618462
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7687469
• LogD (pH = 7.4): 2.768721
• Log P: 2.7687473
• 摩尔折射率: 113.1364 cm^3
• 极化性: 41.729706 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.52
• LOG S: -4.17
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7