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

• ChemBase编号: 375205
• 分子式: C19H20FN3O
• 平均质量: 325.3800032
• 单一同位素质量: 325.1590405
• SMILES: c1(c([nH]nc1)c1ccc(cc1)F)CN(Cc1c(c(ccc1)C)O)C
• Canonical SMILES: CN(Cc1cccc(c1O)C)Cc1cn[nH]c1c1ccc(cc1)F
• InChI: InChI=1S/C19H20FN3O/c1-13-4-3-5-15(19(13)24)11-23(2)12-16-10-21-22-18(16)14-6-8-17(20)9-7-14/h3-10,24H,11-12H2,1-2H3,(H,21,22)
• InChIKey: VAJXGXPKAHSJJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.424069
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.81659096
• LogD (pH = 7.4): 2.49314
• Log P: 3.3389971
• 摩尔折射率: 95.1529 cm^3
• 极化性: 36.740402 Å^3
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.56
• LOG S: -3.03
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 5