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

• ChemBase编号: 379534
• 分子式: C21H24FN3O
• 平均质量: 353.4331632
• 单一同位素质量: 353.19034062
• SMILES: c1(c(nn(c1)C)c1c(F)cccc1)CN(CCC(c1ccccc1)O)C
• Canonical SMILES: CN(Cc1cn(nc1c1ccccc1F)C)CCC(c1ccccc1)O
• InChI: InChI=1S/C21H24FN3O/c1-24(13-12-20(26)16-8-4-3-5-9-16)14-17-15-25(2)23-21(17)18-10-6-7-11-19(18)22/h3-11,15,20,26H,12-14H2,1-2H3
• InChIKey: YLYJUXCMEBZUCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}(methyl)amino)-1-phenylpropan-1-ol
• IUPAC传统名: 3-({[3-(2-fluorophenyl)-1-methylpyrazol-4-yl]methyl}(methyl)amino)-1-phenylpropan-1-ol
• 别名: 3-[{[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}(methyl)amino]-1-phenyl-1-propanol

理论计算性质

JChem

• Acid pKa: 14.443497
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.57338005
• LogD (pH = 7.4): 2.2421067
• Log P: 3.672378
• 摩尔折射率: 113.9252 cm^3
• 极化性: 40.45548 Å^3
• 极化表面积: 41.29 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: 3
• 质子供体: 1
• Log P: 3.57
• LOG S: -3.82
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 7