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

• ChemBase编号: 441610
• 分子式: C21H18FN5O
• 平均质量: 375.3989232
• 单一同位素质量: 375.14953844
• SMILES: c12c(n[nH]c1CCN(C2)Cc1nc(no1)c1ccccc1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1c1n[nH]c2c1CN(CC2)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C21H18FN5O/c22-17-9-5-4-8-15(17)20-16-12-27(11-10-18(16)24-25-20)13-19-23-21(26-28-19)14-6-2-1-3-7-14/h1-9H,10-13H2,(H,24,25)
• InChIKey: BPLAGZIJOQPFSB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.069656
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3134196
• LogD (pH = 7.4): 4.144366
• Log P: 4.1776323
• 摩尔折射率: 116.533 cm^3
• 极化性: 40.79873 Å^3
• 极化表面积: 70.84 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: 3.63
• LOG S: -4.65
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 4