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

• ChemBase编号: 551566
• 分子式: C18H15N7O3
• 平均质量: 377.3568
• 单一同位素质量: 377.12363738
• SMILES: c1(nc(on1)CNC(=O)c1cn(nc1)c1c(OC)cccc1)c1ncccn1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)NCc1onc(n1)c1ncccn1
• InChI: InChI=1S/C18H15N7O3/c1-27-14-6-3-2-5-13(14)25-11-12(9-22-25)18(26)21-10-15-23-17(24-28-15)16-19-7-4-8-20-16/h2-9,11H,10H2,1H3,(H,21,26)
• InChIKey: SIXAOMNXUDUWGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.827655
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.6255306
• LogD (pH = 7.4): 1.6255342
• Log P: 1.6255357
• 摩尔折射率: 121.764 cm^3
• 极化性: 37.21663 Å^3
• 极化表面积: 120.85 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: 8
• 质子供体: 1
• Log P: 1.53
• LOG S: -3.26
• 极化表面积: 120.85 Å^2
• 可自由旋转的化学键: 6