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

• ChemBase编号: 475629
• 分子式: C19H19ClFN3O2
• 平均质量: 375.8244632
• 单一同位素质量: 375.11498276
• SMILES: c1(c([nH]nc1)c1ccc(cc1)F)CN(Cc1cc(c(c(c1)OC)O)Cl)C
• Canonical SMILES: COc1cc(CN(Cc2cn[nH]c2c2ccc(cc2)F)C)cc(c1O)Cl
• InChI: InChI=1S/C19H19ClFN3O2/c1-24(10-12-7-16(20)19(25)17(8-12)26-2)11-14-9-22-23-18(14)13-3-5-15(21)6-4-13/h3-9,25H,10-11H2,1-2H3,(H,22,23)
• InChIKey: ADSZKKQJEIQLEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.664729
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4861203
• LogD (pH = 7.4): 3.1623623
• Log P: 3.3975115
• 摩尔折射率: 101.3797 cm^3
• 极化性: 39.3782 Å^3
• 极化表面积: 61.38 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: 4
• 质子供体: 2
• Log P: 3.62
• LOG S: -4.02
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 6