3-({[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)butan-1-ol

• ChemBase编号: 463074
• 分子式: C23H28FN3O2
• 平均质量: 397.4857232
• 单一同位素质量: 397.21655537
• SMILES: c1(c(nn(c1)c1c(C)cccc1)c1cc(c(cc1)OC)F)CN(C(CCO)C)C
• Canonical SMILES: OCCC(N(Cc1cn(nc1c1ccc(c(c1)F)OC)c1ccccc1C)C)C
• InChI: InChI=1S/C23H28FN3O2/c1-16-7-5-6-8-21(16)27-15-19(14-26(3)17(2)11-12-28)23(25-27)18-9-10-22(29-4)20(24)13-18/h5-10,13,15,17,28H,11-12,14H2,1-4H3
• InChIKey: ZGCOHJUNAQZMLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)butan-1-ol
• IUPAC传统名: 3-({[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl}(methyl)amino)butan-1-ol
• 别名: 3-[{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino]-1-butanol

理论计算性质

JChem

• Acid pKa: 15.924632
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.113249
• LogD (pH = 7.4): 2.7026823
• Log P: 4.3184214
• 摩尔折射率: 115.0239 cm^3
• 极化性: 45.48835 Å^3
• 极化表面积: 50.52 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: 1
• Log P: 3.83
• LOG S: -4.36
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 8