5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}pyridine

• ChemBase编号: 735908
• 分子式: C19H15FN6O
• 平均质量: 362.3604032
• 单一同位素质量: 362.12913735
• SMILES: n1c(noc1c1cnc(N2Cc3c([nH]nc3)CC2)cc1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1c1noc(n1)c1ccc(nc1)N1CCc2c(C1)cn[nH]2
• InChI: InChI=1S/C19H15FN6O/c20-15-4-2-1-3-14(15)18-23-19(27-25-18)12-5-6-17(21-9-12)26-8-7-16-13(11-26)10-22-24-16/h1-6,9-10H,7-8,11H2,(H,22,24)
• InChIKey: JVRYANPKGPEEQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}pyridine
• IUPAC传统名: 5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-{1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}pyridine
• 别名: 5-{5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.017566
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6060302
• LogD (pH = 7.4): 3.6805122
• Log P: 3.6815534
• 摩尔折射率: 121.5859 cm^3
• 极化性: 37.028492 Å^3
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.12
• LOG S: -5.9
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 3