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

• ChemBase编号: 482390
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: n1c(noc1CN(Cc1cn(nc1)c1cc(OC)ccc1)C)c1ncccc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(Cc1onc(n1)c1ccccn1)C
• InChI: InChI=1S/C20H20N6O2/c1-25(14-19-23-20(24-28-19)18-8-3-4-9-21-18)12-15-11-22-26(13-15)16-6-5-7-17(10-16)27-2/h3-11,13H,12,14H2,1-2H3
• InChIKey: JGKSKXBWZJAGOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl){[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: {[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}(methyl){[3-(pyridin-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-pyridinyl)-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): 2.1306221
• LogD (pH = 7.4): 2.8970509
• Log P: 2.9247484
• 摩尔折射率: 116.8635 cm^3
• 极化性: 41.064953 Å^3
• 极化表面积: 82.1 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: 8
• 质子供体: 0
• Log P: 2.3
• LOG S: -2.78
• 极化表面积: 82.1 Å^2
• 可自由旋转的化学键: 6