2-ethoxy-6-[({[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)methyl]phenol

• ChemBase编号: 538706
• 分子式: C20H22FN3O2
• 平均质量: 355.4059832
• 单一同位素质量: 355.16960518
• SMILES: c1(c([nH]nc1)c1ccc(cc1)F)CN(Cc1c(c(OCC)ccc1)O)C
• Canonical SMILES: CCOc1cccc(c1O)CN(Cc1cn[nH]c1c1ccc(cc1)F)C
• InChI: InChI=1S/C20H22FN3O2/c1-3-26-18-6-4-5-15(20(18)25)12-24(2)13-16-11-22-23-19(16)14-7-9-17(21)10-8-14/h4-11,25H,3,12-13H2,1-2H3,(H,22,23)
• InChIKey: UKGFOKUNYUHOAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.353661
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.67140234
• LogD (pH = 7.4): 2.4069896
• Log P: 3.1634662
• 摩尔折射率: 101.3235 cm^3
• 极化性: 39.327194 Å^3
• 极化表面积: 61.38 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: 2
• Log P: 3.49
• LOG S: -3.76
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 7