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

• ChemBase编号: 596030
• 分子式: C20H19N5O
• 平均质量: 345.39776
• 单一同位素质量: 345.15896025
• SMILES: n1c(noc1CNCc1c(n2nccc2)cccc1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1c1noc(n1)CNCc1ccccc1n1cccn1
• InChI: InChI=1S/C20H19N5O/c1-15-7-2-4-9-17(15)20-23-19(26-24-20)14-21-13-16-8-3-5-10-18(16)25-12-6-11-22-25/h2-12,21H,13-14H2,1H3
• InChIKey: UPWPOGGJJZJZNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6011868
• LogD (pH = 7.4): 3.9280274
• Log P: 4.0593376
• 摩尔折射率: 112.6757 cm^3
• 极化性: 39.37357 Å^3
• 极化表面积: 68.77 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: 5
• 质子供体: 1
• Log P: 2.37
• LOG S: -2.73
• 极化表面积: 68.77 Å^2
• 可自由旋转的化学键: 6