5-[2-({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)ethyl]-2-methoxyphenol

• ChemBase编号: 731553
• 分子式: C19H20FN3O2
• 平均质量: 341.3794032
• 单一同位素质量: 341.15395512
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CNCCc1cc(c(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1O)CCNCc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C19H20FN3O2/c1-25-18-7-2-13(10-17(18)24)8-9-21-11-15-12-22-23-19(15)14-3-5-16(20)6-4-14/h2-7,10,12,21,24H,8-9,11H2,1H3,(H,22,23)
• InChIKey: UXCFGAJXJWCTNH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.237603
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.36898944
• LogD (pH = 7.4): 1.326942
• Log P: 3.0967696
• 摩尔折射率: 95.7857 cm^3
• 极化性: 37.416683 Å^3
• 极化表面积: 70.17 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: 3
• Log P: 2.87
• LOG S: -3.14
• 极化表面积: 70.17 Å^2
• 可自由旋转的化学键: 7