1-(2,4-dimethylphenoxy)-3-({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)propan-2-ol

• ChemBase编号: 439659
• 分子式: C21H24FN3O2
• 平均质量: 369.4325632
• 单一同位素质量: 369.18525524
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CNCC(COc1c(cc(cc1)C)C)O
• Canonical SMILES: OC(COc1ccc(cc1C)C)CNCc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C21H24FN3O2/c1-14-3-8-20(15(2)9-14)27-13-19(26)12-23-10-17-11-24-25-21(17)16-4-6-18(22)7-5-16/h3-9,11,19,23,26H,10,12-13H2,1-2H3,(H,24,25)
• InChIKey: VTRHUKUIDBOWAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.946464
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.0663483
• LogD (pH = 7.4): 2.6070628
• Log P: 4.0521135
• 摩尔折射率: 104.5711 cm^3
• 极化性: 41.04067 Å^3
• 极化表面积: 70.17 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: 3
• Log P: 3.73
• LOG S: -4.07
• 极化表面积: 70.17 Å^2
• 可自由旋转的化学键: 8