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

• ChemBase编号: 678555
• 分子式: C21H21FN6
• 平均质量: 376.4300432
• 单一同位素质量: 376.18117292
• SMILES: n1(c(nnc1)CNCc1c(n[nH]c1)c1ccc(cc1)F)CCc1ccccc1
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CNCc1nncn1CCc1ccccc1
• InChI: InChI=1S/C21H21FN6/c22-19-8-6-17(7-9-19)21-18(13-24-27-21)12-23-14-20-26-25-15-28(20)11-10-16-4-2-1-3-5-16/h1-9,13,15,23H,10-12,14H2,(H,24,27)
• InChIKey: HLWFQOUTWOJLFW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.503485
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.432479
• LogD (pH = 7.4): 2.8128178
• Log P: 2.9670846
• 摩尔折射率: 109.3489 cm^3
• 极化性: 41.585712 Å^3
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.48
• LOG S: -2.2
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 8