{1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}({[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase编号: 758087
• 分子式: C22H20F3N5
• 平均质量: 411.4229096
• 单一同位素质量: 411.16708033
• SMILES: n1(c(c(cn1)C(NCc1c(n[nH]c1)c1cc(F)ccc1)C)C)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1ncc(c1C)C(NCc1c[nH]nc1c1cccc(c1)F)C
• InChI: InChI=1S/C22H20F3N5/c1-13(19-12-28-30(14(19)2)21-7-6-18(24)9-20(21)25)26-10-16-11-27-29-22(16)15-4-3-5-17(23)8-15/h3-9,11-13,26H,10H2,1-2H3,(H,27,29)
• InChIKey: NYXCOVJIQPEOQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}({[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: {1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl}({[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl})amine
• 别名: 1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]-N-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}ethanamine

理论计算性质

JChem

• Acid pKa: 14.418948
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8971753
• LogD (pH = 7.4): 3.5603166
• Log P: 4.723388
• 摩尔折射率: 110.9496 cm^3
• 极化性: 42.532124 Å^3
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.89
• LOG S: -5.88
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 6