3-{2-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-4,5,6,7-tetrahydro-1H-indazole

• ChemBase编号: 826386
• 分子式: C15H16N6O
• 平均质量: 296.32714
• 单一同位素质量: 296.13855916
• SMILES: c1(nc(on1)CCc1n[nH]c2c1CCCC2)c1nnccc1
• Canonical SMILES: c1ccc(nn1)c1noc(n1)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C15H16N6O/c1-2-5-11-10(4-1)12(20-19-11)7-8-14-17-15(21-22-14)13-6-3-9-16-18-13/h3,6,9H,1-2,4-5,7-8H2,(H,19,20)
• InChIKey: VBVKWFJKYCXOIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 3-{2-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-4,5,6,7-tetrahydro-1H-indazole
• 别名: 3-{2-[3-(3-pyridazinyl)-1,2,4-oxadiazol-5-yl]ethyl}-4,5,6,7-tetrahydro-1H-indazole

理论计算性质

JChem

• Acid pKa: 16.171303
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9353069
• LogD (pH = 7.4): 1.9371756
• Log P: 1.9371995
• 摩尔折射率: 93.9605 cm^3
• 极化性: 30.382444 Å^3
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.24
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 4