2-[6-oxo-4-(piperidin-1-yl)-1,6-dihydropyridazin-1-yl]-N-[1-(thiophen-3-yl)propan-2-yl]acetamide

• ChemBase编号: 668368
• 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(Cc1cscc1)C
• Canonical SMILES: CC(Cc1cscc1)NC(=O)Cn1ncc(cc1=O)N1CCCCC1
• InChI: InChI=1S/C18H24N4O2S/c1-14(9-15-5-8-25-13-15)20-17(23)12-22-18(24)10-16(11-19-22)21-6-3-2-4-7-21/h5,8,10-11,13-14H,2-4,6-7,9,12H2,1H3,(H,20,23)
• InChIKey: LMBWXTLWWFBHPF-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-3-yl)propan-2-yl]acetamide
• IUPAC传统名: 2-[6-oxo-4-(piperidin-1-yl)pyridazin-1-yl]-N-[1-(thiophen-3-yl)propan-2-yl]acetamide
• 别名: N-[1-methyl-2-(3-thienyl)ethyl]-2-[6-oxo-4-(1-piperidinyl)-1(6H)-pyridazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.09488
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5575603
• LogD (pH = 7.4): 1.5575606
• Log P: 1.5575606
• 摩尔折射率: 100.3895 cm^3
• 极化性: 37.372383 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: 0.92
• LOG S: -2.61
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6