2-({[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}(propan-2-yl)amino)ethan-1-ol

• ChemBase编号: 329734
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: c1(c(nn(c1)c1ccccc1)c1cc(OC)ccc1)CN(C(C)C)CCO
• Canonical SMILES: OCCN(C(C)C)Cc1cn(nc1c1cccc(c1)OC)c1ccccc1
• InChI: InChI=1S/C22H27N3O2/c1-17(2)24(12-13-26)15-19-16-25(20-9-5-4-6-10-20)23-22(19)18-8-7-11-21(14-18)27-3/h4-11,14,16-17,26H,12-13,15H2,1-3H3
• InChIKey: PJHQJHNILDKPMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}(propan-2-yl)amino)ethan-1-ol
• IUPAC传统名: 2-[isopropyl({[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl})amino]ethanol
• 别名: 2-(isopropyl{[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}amino)ethanol

理论计算性质

JChem

• Acid pKa: 15.59208
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.732655
• LogD (pH = 7.4): 2.3007355
• Log P: 3.9591465
• 摩尔折射率: 109.6495 cm^3
• 极化性: 44.13828 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: 5
• 质子供体: 1
• Log P: 4.14
• LOG S: -3.31
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 6