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

• ChemBase编号: 554489
• 分子式: C25H28FN5
• 平均质量: 417.5217232
• 单一同位素质量: 417.23287414
• SMILES: c1(c(nn(c1)c1cc(ccc1)C)c1cc(F)ccc1)CN(CCc1c([nH]nc1C)C)C
• Canonical SMILES: CN(Cc1cn(nc1c1cccc(c1)F)c1cccc(c1)C)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C25H28FN5/c1-17-7-5-10-23(13-17)31-16-21(25(29-31)20-8-6-9-22(26)14-20)15-30(4)12-11-24-18(2)27-28-19(24)3/h5-10,13-14,16H,11-12,15H2,1-4H3,(H,27,28)
• InChIKey: VBSZMIAFWDLUPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.27858
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1077583
• LogD (pH = 7.4): 3.674084
• Log P: 5.3379097
• 摩尔折射率: 125.7804 cm^3
• 极化性: 48.540836 Å^3
• 极化表面积: 49.74 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: 4.92
• LOG S: -6.58
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 7