3-methyl-6-[5-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-3-yl]pyridazine

• ChemBase编号: 325835
• 分子式: C13H11N5O
• 平均质量: 253.25934
• 单一同位素质量: 253.09636
• SMILES: c1(nc(on1)Cc1cnccc1)c1nnc(cc1)C
• Canonical SMILES: Cc1ccc(nn1)c1noc(n1)Cc1cccnc1
• InChI: InChI=1S/C13H11N5O/c1-9-4-5-11(17-16-9)13-15-12(19-18-13)7-10-3-2-6-14-8-10/h2-6,8H,7H2,1H3
• InChIKey: TXQXWUAEKXGPDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-6-[5-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-3-yl]pyridazine
• IUPAC传统名: 3-methyl-6-[5-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-3-yl]pyridazine
• 别名: 3-methyl-6-[5-(3-pyridinylmethyl)-1,2,4-oxadiazol-3-yl]pyridazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0089511
• LogD (pH = 7.4): 1.1456438
• Log P: 1.1477836
• 摩尔折射率: 81.0168 cm^3
• 极化性: 26.177639 Å^3
• 极化表面积: 77.59 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: 0.98
• LOG S: -0.58
• 极化表面积: 77.59 Å^2
• 可自由旋转的化学键: 3