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

• ChemBase编号: 394662
• 分子式: C29H25N5O3
• 平均质量: 491.5405
• 单一同位素质量: 491.19573969
• SMILES: c1(nc(c(o1)C)CNC(=O)c1cn(nc1)Cc1ccccc1)c1c(NC(=O)c2ccccc2)cccc1
• Canonical SMILES: O=C(c1cnn(c1)Cc1ccccc1)NCc1nc(oc1C)c1ccccc1NC(=O)c1ccccc1
• InChI: InChI=1S/C29H25N5O3/c1-20-26(17-30-27(35)23-16-31-34(19-23)18-21-10-4-2-5-11-21)33-29(37-20)24-14-8-9-15-25(24)32-28(36)22-12-6-3-7-13-22/h2-16,19H,17-18H2,1H3,(H,30,35)(H,32,36)
• InChIKey: WGYFFITYMKNGJF-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}-1-benzyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-{[2-(2-benzamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-benzylpyrazole-4-carboxamide
• 别名: N-({2-[2-(benzoylamino)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-1-benzyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.900484
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.263933
• LogD (pH = 7.4): 4.2639465
• Log P: 4.263948
• 摩尔折射率: 164.1337 cm^3
• 极化性: 53.391956 Å^3
• 极化表面积: 102.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.92
• LOG S: -7.62
• 极化表面积: 102.05 Å^2
• 可自由旋转的化学键: 8