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

• ChemBase编号: 565172
• 分子式: C13H17N5O2
• 平均质量: 275.30638
• 单一同位素质量: 275.13822481
• SMILES: n1(c(=O)cc(cn1)N1CCCCC1)Cc1nnc(o1)C
• Canonical SMILES: Cc1nnc(o1)Cn1ncc(cc1=O)N1CCCCC1
• InChI: InChI=1S/C13H17N5O2/c1-10-15-16-12(20-10)9-18-13(19)7-11(8-14-18)17-5-3-2-4-6-17/h7-8H,2-6,9H2,1H3
• InChIKey: DEVBNODHDXTCAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-(piperidin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-(piperidin-1-yl)pyridazin-3-one
• 别名: 2-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-piperidin-1-ylpyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.64516366
• LogD (pH = 7.4): -0.6451634
• Log P: -0.6451634
• 摩尔折射率: 75.9997 cm^3
• 极化性: 27.067823 Å^3
• 极化表面积: 74.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.05
• LOG S: -2.56
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 3