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

• ChemBase编号: 818936
• 分子式: C15H21N5O2
• 平均质量: 303.35954
• 单一同位素质量: 303.16952494
• SMILES: n1(c(=O)cc(cn1)N1CCCC1)Cc1nc(on1)CC(C)C
• Canonical SMILES: CC(Cc1onc(n1)Cn1ncc(cc1=O)N1CCCC1)C
• InChI: InChI=1S/C15H21N5O2/c1-11(2)7-14-17-13(18-22-14)10-20-15(21)8-12(9-16-20)19-5-3-4-6-19/h8-9,11H,3-7,10H2,1-2H3
• InChIKey: GBZLETYWOKBZIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-5-(pyrrolidin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-5-(pyrrolidin-1-yl)pyridazin-3-one
• 别名: 2-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-5-pyrrolidin-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): 1.761718
• LogD (pH = 7.4): 1.7617189
• Log P: 1.7617189
• 摩尔折射率: 85.0494 cm^3
• 极化性: 30.725641 Å^3
• 极化表面积: 74.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.45
• LOG S: -2.65
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5