{3-[({[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)methyl]-2,4,6-trimethylphenyl}methanol

• ChemBase编号: 726665
• 分子式: C22H26FN3O
• 平均质量: 367.4597432
• 单一同位素质量: 367.20599069
• SMILES: c1(c([nH]nc1)c1ccc(cc1)F)CN(Cc1c(c(c(cc1C)C)CO)C)C
• Canonical SMILES: OCc1c(C)cc(c(c1C)CN(Cc1cn[nH]c1c1ccc(cc1)F)C)C
• InChI: InChI=1S/C22H26FN3O/c1-14-9-15(2)21(13-27)16(3)20(14)12-26(4)11-18-10-24-25-22(18)17-5-7-19(23)8-6-17/h5-10,27H,11-13H2,1-4H3,(H,24,25)
• InChIKey: LNHYWTRTIRWVMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[({[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)methyl]-2,4,6-trimethylphenyl}methanol
• IUPAC传统名: {3-[({[3-(4-fluorophenyl)-2H-pyrazol-4-yl]methyl}(methyl)amino)methyl]-2,4,6-trimethylphenyl}methanol
• 别名: (3-{[{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino]methyl}-2,4,6-trimethylphenyl)methanol

理论计算性质

JChem

• Acid pKa: 11.594434
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4864604
• LogD (pH = 7.4): 3.2218668
• Log P: 4.4261427
• 摩尔折射率: 110.0703 cm^3
• 极化性: 42.126003 Å^3
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.14
• LOG S: -4.41
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 6