[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]({[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl})methylamine

• ChemBase编号: 490541
• 分子式: C25H28FN5O
• 平均质量: 433.5211232
• 单一同位素质量: 433.22778876
• SMILES: n1(nc(c(c1)CN(Cc1c([nH]nc1C)C)C)c1cc(c(cc1)OC)F)c1c(C)cccc1
• Canonical SMILES: COc1ccc(cc1F)c1nn(cc1CN(Cc1c(C)n[nH]c1C)C)c1ccccc1C
• InChI: InChI=1S/C25H28FN5O/c1-16-8-6-7-9-23(16)31-14-20(13-30(4)15-21-17(2)27-28-18(21)3)25(29-31)19-10-11-24(32-5)22(26)12-19/h6-12,14H,13,15H2,1-5H3,(H,27,28)
• InChIKey: LXAODMGGBSWQAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3,5-dimethyl-1H-pyrazol-4-yl)methyl]({[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl})methylamine
• IUPAC传统名: [(3,5-dimethyl-1H-pyrazol-4-yl)methyl]({[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl})methylamine
• 别名: 1-(3,5-dimethyl-1H-pyrazol-4-yl)-N-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 15.047305
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4907992
• LogD (pH = 7.4): 4.2462473
• Log P: 4.8915772
• 摩尔折射率: 127.4886 cm^3
• 极化性: 49.267666 Å^3
• 极化表面积: 58.97 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: 5
• 质子供体: 1
• Log P: 4.67
• LOG S: -5.65
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 6