N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-(1-phenylethyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 765374
• 分子式: C22H19FN4O2
• 平均质量: 390.4102632
• 单一同位素质量: 390.14920409
• SMILES: c1(cc(no1)C(c1ccccc1)C)C(=O)NCc1c(n[nH]c1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CNC(=O)c1onc(c1)C(c1ccccc1)C
• InChI: InChI=1S/C22H19FN4O2/c1-14(15-5-3-2-4-6-15)19-11-20(29-27-19)22(28)24-12-17-13-25-26-21(17)16-7-9-18(23)10-8-16/h2-11,13-14H,12H2,1H3,(H,24,28)(H,25,26)
• InChIKey: GDRMBLBIWHWDMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.301103
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.045117
• LogD (pH = 7.4): 4.04519
• Log P: 4.04524
• 摩尔折射率: 108.5211 cm^3
• 极化性: 41.18687 Å^3
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.17
• LOG S: -6.3
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 6