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

• ChemBase编号: 857007
• 分子式: C22H23N5O2
• 平均质量: 389.45032
• 单一同位素质量: 389.185175
• SMILES: n1c(noc1CN(Cc1cn(nc1)c1c(C)cccc1)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)CN(Cc1cnn(c1)c1ccccc1C)C
• InChI: InChI=1S/C22H23N5O2/c1-16-6-4-5-7-20(16)27-14-17(12-23-27)13-26(2)15-21-24-22(25-29-21)18-8-10-19(28-3)11-9-18/h4-12,14H,13,15H2,1-3H3
• InChIKey: MWBIHYWNLWGWRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4665675
• LogD (pH = 7.4): 4.242728
• Log P: 4.2712092
• 摩尔折射率: 124.4336 cm^3
• 极化性: 43.717014 Å^3
• 极化表面积: 69.21 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: 7
• 质子供体: 0
• Log P: 3.79
• LOG S: -3.84
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 6