N-{[2-(2-benzamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-phenyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 408516
• 分子式: C28H23N5O3
• 平均质量: 477.51392
• 单一同位素质量: 477.18008962
• SMILES: c1(nc(c(o1)C)CNC(=O)c1cc(n[nH]1)c1ccccc1)c1c(NC(=O)c2ccccc2)cccc1
• Canonical SMILES: O=C(c1ccccc1)Nc1ccccc1c1nc(c(o1)C)CNC(=O)c1[nH]nc(c1)c1ccccc1
• InChI: InChI=1S/C28H23N5O3/c1-18-25(17-29-27(35)24-16-23(32-33-24)19-10-4-2-5-11-19)31-28(36-18)21-14-8-9-15-22(21)30-26(34)20-12-6-3-7-13-20/h2-16H,17H2,1H3,(H,29,35)(H,30,34)(H,32,33)
• InChIKey: ZYTCYUWZRXEFNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-benzamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-phenyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[2-(2-benzamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-5-phenyl-2H-pyrazole-3-carboxamide
• 别名: N-({2-[2-(benzoylamino)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-3-phenyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.399847
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 4.3687997
• LogD (pH = 7.4): 4.364659
• Log P: 4.368876
• 摩尔折射率: 148.9468 cm^3
• 极化性: 52.99503 Å^3
• 极化表面积: 112.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 3.87
• LOG S: -7.5
• 极化表面积: 112.91 Å^2
• 可自由旋转的化学键: 7