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

• ChemBase编号: 489653
• 分子式: C18H17N7O
• 平均质量: 347.37388
• 单一同位素质量: 347.1494582
• SMILES: c1(nc(on1)CN(Cc1ccc(n2nccc2)cc1)C)c1nccnc1
• Canonical SMILES: CN(Cc1onc(n1)c1nccnc1)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C18H17N7O/c1-24(12-14-3-5-15(6-4-14)25-10-2-7-21-25)13-17-22-18(23-26-17)16-11-19-8-9-20-16/h2-11H,12-13H2,1H3
• InChIKey: HKIHWBJTOOMYLT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.36613244
• LogD (pH = 7.4): 1.7384335
• Log P: 1.8870653
• 摩尔折射率: 108.2434 cm^3
• 极化性: 37.658115 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: 1.08
• LOG S: -1.99
• 极化表面积: 85.76 Å^2
• 可自由旋转的化学键: 6