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

• ChemBase编号: 664489
• 分子式: C17H15N7O2
• 平均质量: 349.3467
• 单一同位素质量: 349.12872276
• SMILES: c1(nc(on1)CCCc1nc(no1)c1cnccc1)c1nnc(cc1)C
• Canonical SMILES: Cc1ccc(nn1)c1noc(n1)CCCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C17H15N7O2/c1-11-7-8-13(22-21-11)17-20-15(26-24-17)6-2-5-14-19-16(23-25-14)12-4-3-9-18-10-12/h3-4,7-10H,2,5-6H2,1H3
• InChIKey: HKVHVGNZLXGBCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.1000862
• LogD (pH = 7.4): 2.105838
• Log P: 2.105912
• 摩尔折射率: 115.6714 cm^3
• 极化性: 35.20645 Å^3
• 极化表面积: 116.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 0
• Log P: 2.21
• LOG S: -3.63
• 极化表面积: 116.51 Å^2
• 可自由旋转的化学键: 6