5-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]isoquinoline

• ChemBase编号: 622035
• 分子式: C16H11N5O
• 平均质量: 289.29144
• 单一同位素质量: 289.09636
• SMILES: n1c(noc1c1c2c(cncc2)ccc1)c1nnc(cc1)C
• Canonical SMILES: Cc1ccc(nn1)c1noc(n1)c1cccc2c1ccnc2
• InChI: InChI=1S/C16H11N5O/c1-10-5-6-14(20-19-10)15-18-16(22-21-15)13-4-2-3-11-9-17-8-7-12(11)13/h2-9H,1H3
• InChIKey: AQVHIHFHTKCWSI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1380024
• LogD (pH = 7.4): 2.1852312
• Log P: 2.185876
• 摩尔折射率: 103.406 cm^3
• 极化性: 32.627007 Å^3
• 极化表面积: 77.59 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: 2.3
• LOG S: -3.27
• 极化表面积: 77.59 Å^2
• 可自由旋转的化学键: 2