N-{[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(1H-pyrazol-3-yl)benzamide

• ChemBase编号: 400759
• 分子式: C19H14FN5O2
• 平均质量: 363.3451632
• 单一同位素质量: 363.11315293
• SMILES: c1(nc(on1)CNC(=O)c1ccc(c2n[nH]cc2)cc1)c1c(F)cccc1
• Canonical SMILES: O=C(c1ccc(cc1)c1cc[nH]n1)NCc1onc(n1)c1ccccc1F
• InChI: InChI=1S/C19H14FN5O2/c20-15-4-2-1-3-14(15)18-23-17(27-25-18)11-21-19(26)13-7-5-12(6-8-13)16-9-10-22-24-16/h1-10H,11H2,(H,21,26)(H,22,24)
• InChIKey: KUBCGVNPUCTFHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(1H-pyrazol-3-yl)benzamide
• IUPAC传统名: N-{[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(1H-pyrazol-3-yl)benzamide
• 别名: N-{[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(1H-pyrazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.032178
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.5524914
• LogD (pH = 7.4): 3.5526385
• Log P: 3.5526404
• 摩尔折射率: 108.6679 cm^3
• 极化性: 37.40485 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: 2.59
• LOG S: -4.06
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 5