5-(piperidin-1-yl)-2-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 817544
• 分子式: C17H18N6O2
• 平均质量: 338.36382
• 单一同位素质量: 338.14912385
• SMILES: n1c(noc1Cn1c(=O)cc(cn1)N1CCCCC1)c1cnccc1
• Canonical SMILES: O=c1cc(cnn1Cc1onc(n1)c1cccnc1)N1CCCCC1
• InChI: InChI=1S/C17H18N6O2/c24-16-9-14(22-7-2-1-3-8-22)11-19-23(16)12-15-20-17(21-25-15)13-5-4-6-18-10-13/h4-6,9-11H,1-3,7-8,12H2
• InChIKey: DAYSHLMFJFXAQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(piperidin-1-yl)-2-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(piperidin-1-yl)-2-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}pyridazin-3-one
• 别名: 5-(1-piperidinyl)-2-{[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4086152
• LogD (pH = 7.4): 1.4143174
• Log P: 1.4143906
• 摩尔折射率: 104.5037 cm^3
• 极化性: 34.640022 Å^3
• 极化表面积: 87.72 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: 0
• Log P: 0.98
• LOG S: -2.5
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 4