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

• ChemBase编号: 640481
• 分子式: C21H20FN5O
• 平均质量: 377.4148032
• 单一同位素质量: 377.16518851
• SMILES: n1(ncc(c1)CNCc1c(n[nH]c1)c1ccc(cc1)F)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)CNCc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C21H20FN5O/c1-28-20-5-3-2-4-19(20)27-14-15(11-25-27)10-23-12-17-13-24-26-21(17)16-6-8-18(22)9-7-16/h2-9,11,13-14,23H,10,12H2,1H3,(H,24,26)
• InChIKey: QRVKVTVODGYYTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.503501
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.92797416
• LogD (pH = 7.4): 2.6272998
• Log P: 3.6641767
• 摩尔折射率: 107.4115 cm^3
• 极化性: 42.134125 Å^3
• 极化表面积: 67.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.05
• LOG S: -3.55
• 极化表面积: 67.76 Å^2
• 可自由旋转的化学键: 7