3-(2-hydroxyphenyl)-N-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 634612
• 分子式: C17H13N7O3
• 平均质量: 363.33022
• 单一同位素质量: 363.10798731
• SMILES: c1(nc(on1)CNC(=O)c1cc(n[nH]1)c1c(O)cccc1)c1ncccn1
• Canonical SMILES: Oc1ccccc1c1n[nH]c(c1)C(=O)NCc1onc(n1)c1ncccn1
• InChI: InChI=1S/C17H13N7O3/c25-13-5-2-1-4-10(13)11-8-12(23-22-11)17(26)20-9-14-21-16(24-27-14)15-18-6-3-7-19-15/h1-8,25H,9H2,(H,20,26)(H,22,23)
• InChIKey: QCSDDQLCHTUPAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxyphenyl)-N-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(2-hydroxyphenyl)-N-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-2H-pyrazole-3-carboxamide
• 别名: 3-(2-hydroxyphenyl)-N-{[3-(2-pyrimidinyl)-1,2,4-oxadiazol-5-yl]methyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.813012
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 1.7744836
• LogD (pH = 7.4): 1.7584026
• Log P: 1.7747015
• 摩尔折射率: 117.2491 cm^3
• 极化性: 35.970497 Å^3
• 极化表面积: 142.71 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: 8
• 质子供体: 3
• Log P: -0.7
• LOG S: -1.98
• 极化表面积: 142.71 Å^2
• 可自由旋转的化学键: 5