3-{5-[(4-methyl-1H-pyrazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl}pyridazine

• ChemBase编号: 411543
• 分子式: C11H10N6O
• 平均质量: 242.2367
• 单一同位素质量: 242.09160897
• SMILES: c1(nc(on1)Cn1ncc(c1)C)c1nnccc1
• Canonical SMILES: Cc1cnn(c1)Cc1onc(n1)c1cccnn1
• InChI: InChI=1S/C11H10N6O/c1-8-5-13-17(6-8)7-10-14-11(16-18-10)9-3-2-4-12-15-9/h2-6H,7H2,1H3
• InChIKey: APTLTDHMSLJKLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(4-methyl-1H-pyrazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl}pyridazine
• IUPAC传统名: 3-{5-[(4-methylpyrazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl}pyridazine
• 别名: 3-{5-[(4-methyl-1H-pyrazol-1-yl)methyl]-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): 0.9013571
• LogD (pH = 7.4): 0.9014616
• Log P: 0.9014629
• 摩尔折射率: 87.3038 cm^3
• 极化性: 23.92032 Å^3
• 极化表面积: 82.52 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: 0.78
• LOG S: -1.63
• 极化表面积: 82.52 Å^2
• 可自由旋转的化学键: 3