1-(1-{1-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]propyl}-1H-indol-3-yl)ethan-1-one

• ChemBase编号: 330596
• 分子式: C19H17N5O2
• 平均质量: 347.37058
• 单一同位素质量: 347.13822481
• SMILES: n1(cc(c2c1cccc2)C(=O)C)C(c1nc(no1)c1nnccc1)CC
• Canonical SMILES: CCC(n1cc(c2c1cccc2)C(=O)C)c1onc(n1)c1cccnn1
• InChI: InChI=1S/C19H17N5O2/c1-3-16(19-21-18(23-26-19)15-8-6-10-20-22-15)24-11-14(12(2)25)13-7-4-5-9-17(13)24/h4-11,16H,3H2,1-2H3
• InChIKey: KOZJCHAJBYEDKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{1-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]propyl}-1H-indol-3-yl)ethan-1-one
• IUPAC传统名: 1-(1-{1-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]propyl}indol-3-yl)ethanone
• 别名: 1-(1-{1-[3-(3-pyridazinyl)-1,2,4-oxadiazol-5-yl]propyl}-1H-indol-3-yl)ethanone

理论计算性质

JChem

• Acid pKa: 15.7127905
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9028296
• LogD (pH = 7.4): 2.9028313
• Log P: 2.9028316
• 摩尔折射率: 108.7631 cm^3
• 极化性: 37.931015 Å^3
• 极化表面积: 86.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.38
• LOG S: -3.77
• 极化表面积: 86.7 Å^2
• 可自由旋转的化学键: 5