2-({[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}(2-hydroxyethyl)amino)ethan-1-ol

• ChemBase编号: 653616
• 分子式: C20H24FN3O2S
• 平均质量: 389.4868632
• 单一同位素质量: 389.15732624
• SMILES: n1(nc(c(c1)CN(CCO)CCO)c1c(sc(c1)C)C)c1c(F)cccc1
• Canonical SMILES: OCCN(Cc1cn(nc1c1cc(sc1C)C)c1ccccc1F)CCO
• InChI: InChI=1S/C20H24FN3O2S/c1-14-11-17(15(2)27-14)20-16(12-23(7-9-25)8-10-26)13-24(22-20)19-6-4-3-5-18(19)21/h3-6,11,13,25-26H,7-10,12H2,1-2H3
• InChIKey: TUWPKBQPDAXAIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}(2-hydroxyethyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl}(2-hydroxyethyl)amino)ethanol
• 别名: 2,2'-({[3-(2,5-dimethyl-3-thienyl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}imino)diethanol

理论计算性质

JChem

• Acid pKa: 15.291418
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1558808
• LogD (pH = 7.4): 2.927961
• Log P: 3.8681982
• 摩尔折射率: 107.746 cm^3
• 极化性: 42.160248 Å^3
• 极化表面积: 61.52 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: 5
• 质子供体: 2
• Log P: 3.5
• LOG S: -3.3
• 极化表面积: 61.52 Å^2
• 可自由旋转的化学键: 8