2-[({1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}amino)methyl]-5-methoxyphenol

• ChemBase编号: 643288
• 分子式: C20H21F2N3O2
• 平均质量: 373.3964464
• 单一同位素质量: 373.16018337
• SMILES: n1(c(c(cn1)C(NCc1c(cc(cc1)OC)O)C)C)c1c(cc(cc1)F)F
• Canonical SMILES: COc1ccc(c(c1)O)CNC(c1cnn(c1C)c1ccc(cc1F)F)C
• InChI: InChI=1S/C20H21F2N3O2/c1-12(23-10-14-4-6-16(27-3)9-20(14)26)17-11-24-25(13(17)2)19-7-5-15(21)8-18(19)22/h4-9,11-12,23,26H,10H2,1-3H3
• InChIKey: FUJKEODIDCOWMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.225144
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7732877
• LogD (pH = 7.4): 2.2404478
• Log P: 2.9521022
• 摩尔折射率: 100.7257 cm^3
• 极化性: 38.263252 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: 3.19
• LOG S: -4.56
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 5