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

• ChemBase编号: 546778
• 分子式: C21H20FN5
• 平均质量: 361.4154032
• 单一同位素质量: 361.17027389
• SMILES: n1(c(ncc1)C)c1c(CNCc2c(n[nH]c2)c2ccc(cc2)F)cccc1
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CNCc1ccccc1n1ccnc1C
• InChI: InChI=1S/C21H20FN5/c1-15-24-10-11-27(15)20-5-3-2-4-17(20)12-23-13-18-14-25-26-21(18)16-6-8-19(22)9-7-16/h2-11,14,23H,12-13H2,1H3,(H,25,26)
• InChIKey: CGUKPAXJNAKFNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.503503
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.38936418
• LogD (pH = 7.4): 1.8385141
• Log P: 3.6222587
• 摩尔折射率: 114.9757 cm^3
• 极化性: 41.404938 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: 2.76
• LOG S: -3.18
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 6