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

• ChemBase编号: 406232
• 分子式: C19H19N7O
• 平均质量: 361.40046
• 单一同位素质量: 361.16510826
• SMILES: c1(nc(on1)CN(Cc1cn(nc1)c1c(C)cccc1)C)c1nccnc1
• Canonical SMILES: CN(Cc1cnn(c1)c1ccccc1C)Cc1onc(n1)c1nccnc1
• InChI: InChI=1S/C19H19N7O/c1-14-5-3-4-6-17(14)26-12-15(9-22-26)11-25(2)13-18-23-19(24-27-18)16-10-20-7-8-21-16/h3-10,12H,11,13H2,1-2H3
• InChIKey: RWWIHLOLRVCUAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.595547
• LogD (pH = 7.4): 2.3593805
• Log P: 2.3868723
• 摩尔折射率: 113.2846 cm^3
• 极化性: 39.422695 Å^3
• 极化表面积: 85.76 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: 0
• Log P: 1.58
• LOG S: -2.54
• 极化表面积: 85.76 Å^2
• 可自由旋转的化学键: 6