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

• ChemBase编号: 365011
• 分子式: C20H21N7O
• 平均质量: 375.42704
• 单一同位素质量: 375.18075833
• SMILES: n1(nc(cc1C)C)c1cc(CN(Cc2nc(no2)c2nccnc2)C)ccc1
• Canonical SMILES: CN(Cc1onc(n1)c1nccnc1)Cc1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C20H21N7O/c1-14-9-15(2)27(24-14)17-6-4-5-16(10-17)12-26(3)13-19-23-20(25-28-19)18-11-21-7-8-22-18/h4-11H,12-13H2,1-3H3
• InChIKey: BEYJLPBTNMQZML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}(methyl){[3-(pyrazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: {[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}(methyl){[3-(pyrazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: 1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-N-methyl-N-{[3-(2-pyrazinyl)-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): 0.552046
• LogD (pH = 7.4): 2.036866
• Log P: 2.2443182
• 摩尔折射率: 117.9846 cm^3
• 极化性: 41.18327 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: 1.62
• LOG S: -3.01
• 极化表面积: 85.76 Å^2
• 可自由旋转的化学键: 6