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

• ChemBase编号: 415915
• 分子式: C22H22FN5O3
• 平均质量: 423.4401832
• 单一同位素质量: 423.17066781
• SMILES: n1(nc(c(c1)CNCCOc1nonc1C)c1ccc(cc1)OC)c1c(F)cccc1
• Canonical SMILES: COc1ccc(cc1)c1nn(cc1CNCCOc1nonc1C)c1ccccc1F
• InChI: InChI=1S/C22H22FN5O3/c1-15-22(27-31-26-15)30-12-11-24-13-17-14-28(20-6-4-3-5-19(20)23)25-21(17)16-7-9-18(29-2)10-8-16/h3-10,14,24H,11-13H2,1-2H3
• InChIKey: XSGQMQPZDRYQBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6082012
• LogD (pH = 7.4): 2.1485312
• Log P: 3.594242
• 摩尔折射率: 114.9393 cm^3
• 极化性: 44.725494 Å^3
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 5.01
• LOG S: -4.38
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 8