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

• ChemBase编号: 857449
• 分子式: C21H20FN5
• 平均质量: 361.4154032
• 单一同位素质量: 361.17027389
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CNC(c1c(n2nccc2)cccc1)C
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CNC(c1ccccc1n1cccn1)C
• InChI: InChI=1S/C21H20FN5/c1-15(19-5-2-3-6-20(19)27-12-4-11-25-27)23-13-17-14-24-26-21(17)16-7-9-18(22)10-8-16/h2-12,14-15,23H,13H2,1H3,(H,24,26)
• InChIKey: OYIHFULANFGVOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.503412
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1551939
• LogD (pH = 7.4): 2.5454776
• Log P: 4.238423
• 摩尔折射率: 105.3671 cm^3
• 极化性: 41.475315 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: 3
• 质子供体: 2
• Log P: 3.12
• LOG S: -3.49
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 6