6-{2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl}-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 772089
• 分子式: C14H13FN4O2
• 平均质量: 288.2770232
• 单一同位素质量: 288.1022539
• SMILES: n1c(noc1CCC1=NNC(=O)CC1)c1ccc(cc1)F
• Canonical SMILES: O=C1CCC(=NN1)CCc1onc(n1)c1ccc(cc1)F
• InChI: InChI=1S/C14H13FN4O2/c15-10-3-1-9(2-4-10)14-16-13(21-19-14)8-6-11-5-7-12(20)18-17-11/h1-4H,5-8H2,(H,18,20)
• InChIKey: RLQHMOSBARZSKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl}-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 6-{2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl}-4,5-dihydro-2H-pyridazin-3-one
• 别名: 6-{2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl}-4,5-dihydro-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 11.884646
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.380294
• LogD (pH = 7.4): 2.380295
• Log P: 2.3803082
• 摩尔折射率: 84.3593 cm^3
• 极化性: 27.633919 Å^3
• 极化表面积: 80.38 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: 5
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.29
• 极化表面积: 80.38 Å^2
• 可自由旋转的化学键: 4