[(5-ethylpyridin-2-yl)methyl]({[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase编号: 409644
• 分子式: C25H25FN4
• 平均质量: 400.4912032
• 单一同位素质量: 400.20632504
• SMILES: n1n(cc(c1c1cc(F)ccc1)CNCc1ncc(cc1)CC)c1cc(ccc1)C
• Canonical SMILES: CCc1ccc(nc1)CNCc1cn(nc1c1cccc(c1)F)c1cccc(c1)C
• InChI: InChI=1S/C25H25FN4/c1-3-19-10-11-23(28-14-19)16-27-15-21-17-30(24-9-4-6-18(2)12-24)29-25(21)20-7-5-8-22(26)13-20/h4-14,17,27H,3,15-16H2,1-2H3
• InChIKey: PFNFTXAXKKWMGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6025
• LogD (pH = 7.4): 5.3109717
• Log P: 5.8528748
• 摩尔折射率: 119.2652 cm^3
• 极化性: 47.338802 Å^3
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.74
• LOG S: -6.91
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 6