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

• ChemBase编号: 345378
• 分子式: C21H19F2N5
• 平均质量: 379.4058664
• 单一同位素质量: 379.16085207
• SMILES: n1(ncc(c1)C(NCc1c(c2c(cc(cc2)F)F)n[nH]c1)C)c1ccccc1
• Canonical SMILES: Fc1ccc(c(c1)F)c1n[nH]cc1CNC(c1cnn(c1)c1ccccc1)C
• InChI: InChI=1S/C21H19F2N5/c1-14(16-12-26-28(13-16)18-5-3-2-4-6-18)24-10-15-11-25-27-21(15)19-8-7-17(22)9-20(19)23/h2-9,11-14,24H,10H2,1H3,(H,25,27)
• InChIKey: WLOYCHJRWBPMNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.182421
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5961083
• LogD (pH = 7.4): 3.277852
• Log P: 4.381125
• 摩尔折射率: 105.5835 cm^3
• 极化性: 41.10165 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: 3.27
• LOG S: -5.05
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 6