5-[({[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)methyl]-2-methoxyphenol

• ChemBase编号: 835277
• 分子式: C19H20FN3O2
• 平均质量: 341.3794032
• 单一同位素质量: 341.15395512
• SMILES: c1(c([nH]nc1)c1ccc(cc1)F)CN(Cc1cc(c(cc1)OC)O)C
• Canonical SMILES: COc1ccc(cc1O)CN(Cc1cn[nH]c1c1ccc(cc1)F)C
• InChI: InChI=1S/C19H20FN3O2/c1-23(11-13-3-8-18(25-2)17(24)9-13)12-15-10-21-22-19(15)14-4-6-16(20)7-5-14/h3-10,24H,11-12H2,1-2H3,(H,21,22)
• InChIKey: LJZWOYPITJGUPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[({[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)methyl]-2-methoxyphenol
• IUPAC传统名: 5-[({[3-(4-fluorophenyl)-2H-pyrazol-4-yl]methyl}(methyl)amino)methyl]-2-methoxyphenol
• 别名: 5-{[{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino]methyl}-2-methoxyphenol

理论计算性质

JChem

• Acid pKa: 9.849143
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.94767773
• LogD (pH = 7.4): 2.6684828
• Log P: 3.1919916
• 摩尔折射率: 96.5749 cm^3
• 极化性: 37.484543 Å^3
• 极化表面积: 61.38 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: 4
• 质子供体: 2
• Log P: 3.01
• LOG S: -3.25
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 6