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

• ChemBase编号: 428020
• 分子式: C17H13N5O4
• 平均质量: 351.31622
• 单一同位素质量: 351.09675392
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NCc1nc(on1)c1occc1
• Canonical SMILES: Oc1ccccc1c1n[nH]c(c1)C(=O)NCc1noc(n1)c1ccco1
• InChI: InChI=1S/C17H13N5O4/c23-13-5-2-1-4-10(13)11-8-12(21-20-11)16(24)18-9-15-19-17(26-22-15)14-6-3-7-25-14/h1-8,23H,9H2,(H,18,24)(H,20,21)
• InChIKey: LGLHOYCOJHMPJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 7
• 质子供体: 3
• Log P: -0.03
• LOG S: -2.47
• 极化表面积: 130.07 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 8.813209
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.057225
• LogD (pH = 7.4): 2.041151
• Log P: 2.0574427
• 摩尔折射率: 102.575 cm^3
• 极化性: 35.27553 Å^3
• 极化表面积: 130.07 Å^2
• 可自由旋转的化学键: 5