1-methyl-4-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one

• ChemBase编号: 486529
• 分子式: C11H11N5O2
• 平均质量: 245.23734
• 单一同位素质量: 245.09127462
• SMILES: n1c(noc1C1CN(C(=O)C1)C)c1nnccc1
• Canonical SMILES: O=C1CC(CN1C)c1onc(n1)c1cccnn1
• InChI: InChI=1S/C11H11N5O2/c1-16-6-7(5-9(16)17)11-13-10(15-18-11)8-3-2-4-12-14-8/h2-4,7H,5-6H2,1H3
• InChIKey: KGNWEMQSNQONKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
• IUPAC传统名: 1-methyl-4-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
• 别名: 1-methyl-4-[3-(3-pyridazinyl)-1,2,4-oxadiazol-5-yl]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.35635662
• LogD (pH = 7.4): -0.3563549
• Log P: -0.35635486
• 摩尔折射率: 74.4571 cm^3
• 极化性: 23.710636 Å^3
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.54
• LOG S: -1.84
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 2