[1-(1,3-dimethyl-1H-pyrazol-4-yl)ethyl]({[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase编号: 350350
• 分子式: C25H28FN5O
• 平均质量: 433.5211232
• 单一同位素质量: 433.22778876
• SMILES: n1(nc(c(c1)CNC(c1c(nn(c1)C)C)C)c1cc(c(cc1)OC)F)c1c(C)cccc1
• Canonical SMILES: COc1ccc(cc1F)c1nn(cc1CNC(c1cn(nc1C)C)C)c1ccccc1C
• InChI: InChI=1S/C25H28FN5O/c1-16-8-6-7-9-23(16)31-14-20(13-27-17(2)21-15-30(4)28-18(21)3)25(29-31)19-10-11-24(32-5)22(26)12-19/h6-12,14-15,17,27H,13H2,1-5H3
• InChIKey: UOJQKWWDGSAGPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(1,3-dimethyl-1H-pyrazol-4-yl)ethyl]({[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: [1-(1,3-dimethylpyrazol-4-yl)ethyl]({[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl})amine
• 别名: 1-(1,3-dimethyl-1H-pyrazol-4-yl)-N-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0403936
• LogD (pH = 7.4): 3.7120454
• Log P: 4.8492193
• 摩尔折射率: 136.679 cm^3
• 极化性: 49.265335 Å^3
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.7
• LOG S: -6.13
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 6