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

• ChemBase编号: 508289
• 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)CCC)Cc1nc(no1)c1nnccc1
• Canonical SMILES: CCCC(=O)c1cn(c2c1cccc2)Cc1onc(n1)c1cccnn1
• InChI: InChI=1S/C19H17N5O2/c1-2-6-17(25)14-11-24(16-9-4-3-7-13(14)16)12-18-21-19(23-26-18)15-8-5-10-20-22-15/h3-5,7-11H,2,6,12H2,1H3
• InChIKey: RPHVCWTYEBWDHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.95418
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.954334
• LogD (pH = 7.4): 2.9543357
• Log P: 2.9543357
• 摩尔折射率: 108.9731 cm^3
• 极化性: 37.931324 Å^3
• 极化表面积: 86.7 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: 6
• 质子供体: 0
• Log P: 2.56
• LOG S: -3.92
• 极化表面积: 86.7 Å^2
• 可自由旋转的化学键: 6