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

• ChemBase编号: 686262
• 分子式: C15H15N5O4
• 平均质量: 329.3107
• 单一同位素质量: 329.11240399
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NCc1nc(on1)COC
• Canonical SMILES: COCc1onc(n1)CNC(=O)c1[nH]nc(c1)c1ccccc1O
• InChI: InChI=1S/C15H15N5O4/c1-23-8-14-17-13(20-24-14)7-16-15(22)11-6-10(18-19-11)9-4-2-3-5-12(9)21/h2-6,21H,7-8H2,1H3,(H,16,22)(H,18,19)
• InChIKey: ONPZFTYXDJWHSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.813209
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.9287195
• LogD (pH = 7.4): 0.91264564
• Log P: 0.92893726
• 摩尔折射率: 85.9766 cm^3
• 极化性: 32.51299 Å^3
• 极化表面积: 126.16 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: 7
• 质子供体: 3
• Log P: -1.17
• LOG S: -1.33
• 极化表面积: 126.16 Å^2
• 可自由旋转的化学键: 6