3-({[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}(methyl)amino)propane-1,2-diol

• ChemBase编号: 345485
• 分子式: C21H24FN3O3
• 平均质量: 385.4319632
• 单一同位素质量: 385.18016986
• SMILES: c1(c(nn(c1)c1ccccc1)c1c(cc(cc1)OC)F)CN(CC(O)CO)C
• Canonical SMILES: OCC(CN(Cc1cn(nc1c1ccc(cc1F)OC)c1ccccc1)C)O
• InChI: InChI=1S/C21H24FN3O3/c1-24(13-17(27)14-26)11-15-12-25(16-6-4-3-5-7-16)23-21(15)19-9-8-18(28-2)10-20(19)22/h3-10,12,17,26-27H,11,13-14H2,1-2H3
• InChIKey: ISMINBLUXSXLBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}(methyl)amino)propane-1,2-diol
• IUPAC传统名: 3-({[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}(methyl)amino)propane-1,2-diol
• 别名: 3-[{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}(methyl)amino]-1,2-propanediol

理论计算性质

JChem

• Acid pKa: 13.99754
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.010998362
• LogD (pH = 7.4): 1.7842416
• Log P: 2.6981306
• 摩尔折射率: 106.661 cm^3
• 极化性: 42.49299 Å^3
• 极化表面积: 70.75 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: 5
• 质子供体: 2
• Log P: 3.14
• LOG S: -3.68
• 极化表面积: 70.75 Å^2
• 可自由旋转的化学键: 8