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

• ChemBase编号: 459879
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: n1(c(=O)cc(cn1)N1CCCCC1)CC(=O)NC(c1sccc1)CC
• Canonical SMILES: CCC(c1cccs1)NC(=O)Cn1ncc(cc1=O)N1CCCCC1
• InChI: InChI=1S/C18H24N4O2S/c1-2-15(16-7-6-10-25-16)20-17(23)13-22-18(24)11-14(12-19-22)21-8-4-3-5-9-21/h6-7,10-12,15H,2-5,8-9,13H2,1H3,(H,20,23)
• InChIKey: WLTGNTMUEQPNAA-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-[1-(thiophen-2-yl)propyl]acetamide
• IUPAC传统名: 2-[6-oxo-4-(piperidin-1-yl)pyridazin-1-yl]-N-[1-(thiophen-2-yl)propyl]acetamide
• 别名: 2-[6-oxo-4-(1-piperidinyl)-1(6H)-pyridazinyl]-N-[1-(2-thienyl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.429853
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.923861
• LogD (pH = 7.4): 1.9238609
• Log P: 1.9238613
• 摩尔折射率: 99.9426 cm^3
• 极化性: 37.373425 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.38
• LOG S: -3.0
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6