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

• ChemBase编号: 506656
• 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(NCc1c(cc(c(c1)OC)O)Cl)C)C)c1cc(F)ccc1
• Canonical SMILES: COc1cc(CNC(c2cnn(c2C)c2cccc(c2)F)C)c(cc1O)Cl
• InChI: InChI=1S/C20H21ClFN3O2/c1-12(23-10-14-7-20(27-3)19(26)9-18(14)21)17-11-24-25(13(17)2)16-6-4-5-15(22)8-16/h4-9,11-12,23,26H,10H2,1-3H3
• InChIKey: WUHQSRGZTJGPOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.186936
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9997629
• LogD (pH = 7.4): 3.7003303
• Log P: 4.007553
• 摩尔折射率: 105.3141 cm^3
• 极化性: 40.460266 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: 3.71
• LOG S: -4.84
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 5