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

• ChemBase编号: 553482
• 分子式: C21H20FN5
• 平均质量: 361.4154032
• 单一同位素质量: 361.17027389
• SMILES: n1(ncc(c1)CNCc1c(n[nH]c1)c1ccc(cc1)F)c1c(C)cccc1
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CNCc1cnn(c1)c1ccccc1C
• InChI: InChI=1S/C21H20FN5/c1-15-4-2-3-5-20(15)27-14-16(11-25-27)10-23-12-18-13-24-26-21(18)17-6-8-19(22)9-7-17/h2-9,11,13-14,23H,10,12H2,1H3,(H,24,26)
• InChIKey: LZELFJZWGYXUPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.503501
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5980291
• LogD (pH = 7.4): 3.2970283
• Log P: 4.3352695
• 摩尔折射率: 105.9895 cm^3
• 极化性: 41.394966 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: 3.31
• LOG S: -3.65
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 6