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

• ChemBase编号: 863634
• 分子式: C22H26FN3O3
• 平均质量: 399.4585432
• 单一同位素质量: 399.19581993
• SMILES: n1(nc(c(c1)CN(CC(O)CO)C)c1cc(c(cc1)OC)F)c1c(C)cccc1
• Canonical SMILES: OCC(CN(Cc1cn(nc1c1ccc(c(c1)F)OC)c1ccccc1C)C)O
• InChI: InChI=1S/C22H26FN3O3/c1-15-6-4-5-7-20(15)26-12-17(11-25(2)13-18(28)14-27)22(24-26)16-8-9-21(29-3)19(23)10-16/h4-10,12,18,27-28H,11,13-14H2,1-3H3
• InChIKey: UCRHJBXKMUFLGP-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)propane-1,2-diol
• IUPAC传统名: 3-({[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl}(methyl)amino)propane-1,2-diol
• 别名: 3-[{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-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): 0.51966304
• LogD (pH = 7.4): 2.292729
• Log P: 3.211552
• 摩尔折射率: 111.7022 cm^3
• 极化性: 44.25175 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: 6
• 质子供体: 2
• Log P: 3.74
• LOG S: -3.43
• 极化表面积: 70.75 Å^2
• 可自由旋转的化学键: 7