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

• ChemBase编号: 826042
• 分子式: C16H16N6O2
• 平均质量: 324.33724
• 单一同位素质量: 324.13347378
• SMILES: n1c(Cn2c(=O)cc(cn2)N2CCCC2)onc1c1ccncc1
• Canonical SMILES: O=c1cc(cnn1Cc1onc(n1)c1ccncc1)N1CCCC1
• InChI: InChI=1S/C16H16N6O2/c23-15-9-13(21-7-1-2-8-21)10-18-22(15)11-14-19-16(20-24-14)12-3-5-17-6-4-12/h3-6,9-10H,1-2,7-8,11H2
• InChIKey: XQYNLXDLEPYBFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.9936028
• LogD (pH = 7.4): 0.9941445
• Log P: 0.9941514
• 摩尔折射率: 99.9027 cm^3
• 极化性: 32.804462 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: 0.42
• LOG S: -1.93
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 4