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

• ChemBase编号: 610421
• 分子式: C24H25N3O2S
• 平均质量: 419.5392
• 单一同位素质量: 419.16674806
• SMILES: c1(c(nn(c1)C)c1ccc(Oc2ccccc2)cc1)CN(Cc1sccc1)CCO
• Canonical SMILES: OCCN(Cc1cn(nc1c1ccc(cc1)Oc1ccccc1)C)Cc1cccs1
• InChI: InChI=1S/C24H25N3O2S/c1-26-16-20(17-27(13-14-28)18-23-8-5-15-30-23)24(25-26)19-9-11-22(12-10-19)29-21-6-3-2-4-7-21/h2-12,15-16,28H,13-14,17-18H2,1H3
• InChIKey: TVQIVYHIHQUNEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1061623
• LogD (pH = 7.4): 3.877997
• Log P: 4.823118
• 摩尔折射率: 132.3039 cm^3
• 极化性: 47.941994 Å^3
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 15.5919075

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.83
• LOG S: -3.86
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 9