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

• ChemBase编号: 785594
• 分子式: C15H20N6O2
• 平均质量: 316.3583
• 单一同位素质量: 316.16477391
• SMILES: c1(oc(nn1)C1CCC1)N1CCN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: Cn1ncc(cc1=O)N1CCN(CC1)c1nnc(o1)C1CCC1
• InChI: InChI=1S/C15H20N6O2/c1-19-13(22)9-12(10-16-19)20-5-7-21(8-6-20)15-18-17-14(23-15)11-3-2-4-11/h9-11H,2-8H2,1H3
• InChIKey: XFGKGBVOJNAPAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.35368502
• LogD (pH = 7.4): 0.35368553
• Log P: 0.35368556
• 摩尔折射率: 87.9402 cm^3
• 极化性: 31.173336 Å^3
• 极化表面积: 78.07 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: -0.48
• LOG S: -2.75
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 3