1-(2-methylpropyl)-4-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one

• ChemBase编号: 603072
• 分子式: C15H19N5O2
• 平均质量: 301.34366
• 单一同位素质量: 301.15387487
• SMILES: n1c(noc1C1CN(C(=O)C1)CC(C)C)c1nnc(cc1)C
• Canonical SMILES: CC(CN1CC(CC1=O)c1onc(n1)c1ccc(nn1)C)C
• InChI: InChI=1S/C15H19N5O2/c1-9(2)7-20-8-11(6-13(20)21)15-16-14(19-22-15)12-5-4-10(3)17-18-12/h4-5,9,11H,6-8H2,1-3H3
• InChIKey: DAFPXCISKLAOPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpropyl)-4-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
• IUPAC传统名: 1-(2-methylpropyl)-4-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
• 别名: 1-isobutyl-4-[3-(6-methyl-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): 1.0682492
• LogD (pH = 7.4): 1.0682665
• Log P: 1.0682666
• 摩尔折射率: 92.7928 cm^3
• 极化性: 30.958582 Å^3
• 极化表面积: 85.01 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: 1.33
• LOG S: -2.53
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 4