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

• ChemBase编号: 324275
• 分子式: C21H20FN5
• 平均质量: 361.4154032
• 单一同位素质量: 361.17027389
• SMILES: c1(c(cn(n1)C)CNCc1ccc(n2nccc2)cc1)c1c(F)cccc1
• Canonical SMILES: Cn1cc(c(n1)c1ccccc1F)CNCc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C21H20FN5/c1-26-15-17(21(25-26)19-5-2-3-6-20(19)22)14-23-13-16-7-9-18(10-8-16)27-12-4-11-24-27/h2-12,15,23H,13-14H2,1H3
• InChIKey: OBOYTDLPARAFAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.90478593
• LogD (pH = 7.4): 2.3722618
• Log P: 3.945524
• 摩尔折射率: 116.1643 cm^3
• 极化性: 41.400784 Å^3
• 极化表面积: 47.67 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: 5
• 质子供体: 1
• Log P: 2.82
• LOG S: -5.25
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 6