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

• ChemBase编号: 627887
• 分子式: C18H20FN3OS
• 平均质量: 345.4343032
• 单一同位素质量: 345.1311115
• SMILES: c1(c(nn(c1)C)c1c(F)cccc1)CN(Cc1sccc1)CCO
• Canonical SMILES: OCCN(Cc1cn(nc1c1ccccc1F)C)Cc1cccs1
• InChI: InChI=1S/C18H20FN3OS/c1-21-11-14(18(20-21)16-6-2-3-7-17(16)19)12-22(8-9-23)13-15-5-4-10-24-15/h2-7,10-11,23H,8-9,12-13H2,1H3
• InChIKey: IQSAFCOVUWEVTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}(thiophen-2-ylmethyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[3-(2-fluorophenyl)-1-methylpyrazol-4-yl]methyl}(thiophen-2-ylmethyl)amino)ethanol
• 别名: 2-[{[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}(2-thienylmethyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.5919075
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.75371206
• LogD (pH = 7.4): 2.5258236
• Log P: 3.4655328
• 摩尔折射率: 106.2795 cm^3
• 极化性: 37.251797 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: 4
• 质子供体: 1
• Log P: 2.92
• LOG S: -2.4
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 7