[(5-ethylpyridin-2-yl)methyl]({[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl})amine

• ChemBase编号: 558154
• 分子式: C25H25FN4O
• 平均质量: 416.4906032
• 单一同位素质量: 416.20123966
• SMILES: n1c(c(cn1c1ccccc1)CNCc1ncc(cc1)CC)c1c(cc(cc1)OC)F
• Canonical SMILES: CCc1ccc(nc1)CNCc1cn(nc1c1ccc(cc1F)OC)c1ccccc1
• InChI: InChI=1S/C25H25FN4O/c1-3-18-9-10-20(28-14-18)16-27-15-19-17-30(21-7-5-4-6-8-21)29-25(19)23-12-11-22(31-2)13-24(23)26/h4-14,17,27H,3,15-16H2,1-2H3
• InChIKey: WOKMBDCRCXLUSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-ethylpyridin-2-yl)methyl]({[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: [(5-ethylpyridin-2-yl)methyl]({[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl})amine
• 别名: 1-(5-ethyl-2-pyridinyl)-N-{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-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): 2.9345782
• LogD (pH = 7.4): 4.642397
• Log P: 5.1817822
• 摩尔折射率: 120.6872 cm^3
• 极化性: 48.06375 Å^3
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.29
• LOG S: -6.22
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 6