2-[({1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}amino)methyl]-6-ethoxyphenol

• ChemBase编号: 472362
• 分子式: C21H23F2N3O2
• 平均质量: 387.4230264
• 单一同位素质量: 387.17583343
• SMILES: n1(c(c(cn1)C(NCc1c(c(OCC)ccc1)O)C)C)c1c(cc(cc1)F)F
• Canonical SMILES: CCOc1cccc(c1O)CNC(c1cnn(c1C)c1ccc(cc1F)F)C
• InChI: InChI=1S/C21H23F2N3O2/c1-4-28-20-7-5-6-15(21(20)27)11-24-13(2)17-12-25-26(14(17)3)19-9-8-16(22)10-18(19)23/h5-10,12-13,24,27H,4,11H2,1-3H3
• InChIKey: KZTZVHAGELUEQL-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]-6-ethoxyphenol
• IUPAC传统名: 2-[({1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl}amino)methyl]-6-ethoxyphenol
• 别名: 2-[({1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}amino)methyl]-6-ethoxyphenol

理论计算性质

JChem

• Acid pKa: 8.583871
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1099874
• LogD (pH = 7.4): 2.5802767
• Log P: 3.5695474
• 摩尔折射率: 105.4743 cm^3
• 极化性: 40.10013 Å^3
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.46
• LOG S: -5.19
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 5