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

• ChemBase编号: 481114
• 分子式: C12H13N5O2
• 平均质量: 259.26392
• 单一同位素质量: 259.10692468
• SMILES: c1(nc(on1)CN1C(=O)CCC1)c1nnc(cc1)C
• Canonical SMILES: O=C1CCCN1Cc1onc(n1)c1ccc(nn1)C
• InChI: InChI=1S/C12H13N5O2/c1-8-4-5-9(15-14-8)12-13-10(19-16-12)7-17-6-2-3-11(17)18/h4-5H,2-3,6-7H2,1H3
• InChIKey: GJUAVWZIOWCVCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidin-2-one
• IUPAC传统名: 1-{[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidin-2-one
• 别名: 1-{[3-(6-methyl-3-pyridazinyl)-1,2,4-oxadiazol-5-yl]methyl}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.04009316
• LogD (pH = 7.4): -0.040076036
• Log P: -0.04007582
• 摩尔折射率: 79.0473 cm^3
• 极化性: 25.463531 Å^3
• 极化表面积: 85.01 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: 6
• 质子供体: 0
• Log P: 0.22
• LOG S: -2.59
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 3