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

• ChemBase编号: 366803
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: c1(c(nn(c1)c1ccccc1)c1ccncc1)CN(Cc1nc(no1)C)CC
• Canonical SMILES: CCN(Cc1cn(nc1c1ccncc1)c1ccccc1)Cc1onc(n1)C
• InChI: InChI=1S/C21H22N6O/c1-3-26(15-20-23-16(2)25-28-20)13-18-14-27(19-7-5-4-6-8-19)24-21(18)17-9-11-22-12-10-17/h4-12,14H,3,13,15H2,1-2H3
• InChIKey: GCLZVXMQDSDDKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1032274
• LogD (pH = 7.4): 3.2138846
• Log P: 3.2842312
• 摩尔折射率: 109.4984 cm^3
• 极化性: 42.82889 Å^3
• 极化表面积: 72.87 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: 6
• 质子供体: 0
• Log P: 2.79
• LOG S: -3.31
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 7