2-chloro-4-[({1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}amino)methyl]-6-methoxyphenol

• ChemBase编号: 651690
• 分子式: C20H21ClFN3O2
• 平均质量: 389.8510432
• 单一同位素质量: 389.13063283
• SMILES: n1(c(c(cn1)C(NCc1cc(c(c(c1)OC)O)Cl)C)C)c1cc(F)ccc1
• Canonical SMILES: COc1cc(CNC(c2cnn(c2C)c2cccc(c2)F)C)cc(c1O)Cl
• InChI: InChI=1S/C20H21ClFN3O2/c1-12(23-10-14-7-18(21)20(26)19(8-14)27-3)17-11-24-25(13(17)2)16-6-4-5-15(22)9-16/h4-9,11-12,23,26H,10H2,1-3H3
• InChIKey: HCZQCNAUSMEFRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.973932
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6057593
• LogD (pH = 7.4): 3.2792926
• Log P: 3.6369936
• 摩尔折射率: 105.3141 cm^3
• 极化性: 40.48208 Å^3
• 极化表面积: 59.31 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: 5
• 质子供体: 2
• Log P: 3.38
• LOG S: -5.19
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 5