{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl){[3-(pyrazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine

• ChemBase编号: 364255
• 分子式: C19H19N7O2
• 平均质量: 377.39986
• 单一同位素质量: 377.16002288
• SMILES: c1(nc(on1)CN(Cc1cn(nc1)c1cc(OC)ccc1)C)c1nccnc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(Cc1onc(n1)c1cnccn1)C
• InChI: InChI=1S/C19H19N7O2/c1-25(13-18-23-19(24-28-18)17-10-20-6-7-21-17)11-14-9-22-26(12-14)15-4-3-5-16(8-15)27-2/h3-10,12H,11,13H2,1-2H3
• InChIKey: YYCSCJBMWFYYTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl){[3-(pyrazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: {[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}(methyl){[3-(pyrazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: 1-[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]-N-methyl-N-{[3-(2-pyrazinyl)-1,2,4-oxadiazol-5-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.89951634
• LogD (pH = 7.4): 1.6634793
• Log P: 1.6909811
• 摩尔折射率: 114.7066 cm^3
• 极化性: 40.180714 Å^3
• 极化表面积: 94.99 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 0
• Log P: 1.33
• LOG S: -1.85
• 极化表面积: 94.99 Å^2
• 可自由旋转的化学键: 6