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

• ChemBase编号: 782497
• 分子式: C21H18N4O3
• 平均质量: 374.39262
• 单一同位素质量: 374.13789046
• SMILES: c1(cc(n[nH]1)c1cc(OC)ccc1)C(=O)NCc1nc(oc1)c1ccccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)NCc1coc(n1)c1ccccc1
• InChI: InChI=1S/C21H18N4O3/c1-27-17-9-5-8-15(10-17)18-11-19(25-24-18)20(26)22-12-16-13-28-21(23-16)14-6-3-2-4-7-14/h2-11,13H,12H2,1H3,(H,22,26)(H,24,25)
• InChIKey: UIQPYQXPKQJEKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.354815
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.919681
• LogD (pH = 7.4): 2.9150834
• Log P: 2.9197583
• 摩尔折射率: 114.7268 cm^3
• 极化性: 41.131996 Å^3
• 极化表面积: 93.04 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: 5
• 质子供体: 2
• Log P: 2.33
• LOG S: -3.92
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 6