N-methyl-3-{[6-oxo-4-(piperidin-1-yl)-1,6-dihydropyridazin-1-yl]methyl}-1,2,4-oxadiazole-5-carboxamide

• ChemBase编号: 760074
• 分子式: C14H18N6O3
• 平均质量: 318.33112
• 单一同位素质量: 318.14403847
• SMILES: c1(nc(no1)Cn1c(=O)cc(cn1)N1CCCCC1)C(=O)NC
• Canonical SMILES: CNC(=O)c1onc(n1)Cn1ncc(cc1=O)N1CCCCC1
• InChI: InChI=1S/C14H18N6O3/c1-15-13(22)14-17-11(18-23-14)9-20-12(21)7-10(8-16-20)19-5-3-2-4-6-19/h7-8H,2-6,9H2,1H3,(H,15,22)
• InChIKey: SOOPYIKMQSFARH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-{[6-oxo-4-(piperidin-1-yl)-1,6-dihydropyridazin-1-yl]methyl}-1,2,4-oxadiazole-5-carboxamide
• IUPAC传统名: N-methyl-3-{[6-oxo-4-(piperidin-1-yl)pyridazin-1-yl]methyl}-1,2,4-oxadiazole-5-carboxamide
• 别名: N-methyl-3-[(6-oxo-4-piperidin-1-ylpyridazin-1(6H)-yl)methyl]-1,2,4-oxadiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.608562
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.0044621173
• LogD (pH = 7.4): 0.0044383174
• Log P: 0.0044628754
• 摩尔折射率: 84.8855 cm^3
• 极化性: 30.076593 Å^3
• 极化表面积: 103.93 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: 6
• 质子供体: 1
• Log P: -0.51
• LOG S: -2.4
• 极化表面积: 106.15 Å^2
• 可自由旋转的化学键: 4