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

• ChemBase编号: 495927
• 分子式: C23H23FN4O2
• 平均质量: 406.4527232
• 单一同位素质量: 406.18050422
• SMILES: n1(nc(c(c1)CNCc1onc(c1)CC)c1ccc(cc1)OC)c1c(F)cccc1
• Canonical SMILES: CCc1noc(c1)CNCc1cn(nc1c1ccc(cc1)OC)c1ccccc1F
• InChI: InChI=1S/C23H23FN4O2/c1-3-18-12-20(30-27-18)14-25-13-17-15-28(22-7-5-4-6-21(22)24)26-23(17)16-8-10-19(29-2)11-9-16/h4-12,15,25H,3,13-14H2,1-2H3
• InChIKey: BDSOYDMCQNUMNL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5978937
• LogD (pH = 7.4): 4.1796513
• Log P: 4.476445
• 摩尔折射率: 114.262 cm^3
• 极化性: 44.907177 Å^3
• 极化表面积: 65.11 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.6
• LOG S: -5.42
• 极化表面积: 65.11 Å^2
• 可自由旋转的化学键: 6