3-(3-fluorophenyl)-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 645749
• 分子式: C19H14FN5O2
• 平均质量: 363.3451632
• 单一同位素质量: 363.11315293
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)C(=O)NCc1nc(on1)c1ccccc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)NCc1noc(n1)c1ccccc1
• InChI: InChI=1S/C19H14FN5O2/c20-14-8-4-7-13(9-14)17-15(10-22-24-17)18(26)21-11-16-23-19(27-25-16)12-5-2-1-3-6-12/h1-10H,11H2,(H,21,26)(H,22,24)
• InChIKey: ZVGHYDRYKLEREW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-(3-fluorophenyl)-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1H-pyrazole-4-carboxamide
• 别名: 3-(3-fluorophenyl)-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.651224
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.552587
• LogD (pH = 7.4): 3.550232
• Log P: 3.5526404
• 摩尔折射率: 108.5421 cm^3
• 极化性: 37.409176 Å^3
• 极化表面积: 96.7 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: 5
• 质子供体: 2
• Log P: 2.89
• LOG S: -4.32
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 5