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

• ChemBase编号: 395060
• 分子式: C22H25F2N3O2
• 平均质量: 401.4496064
• 单一同位素质量: 401.1914835
• SMILES: n1(c(c(cn1)C(NCc1cc(c(cc1)OCC)CO)C)C)c1c(cc(cc1)F)F
• Canonical SMILES: CCOc1ccc(cc1CO)CNC(c1cnn(c1C)c1ccc(cc1F)F)C
• InChI: InChI=1S/C22H25F2N3O2/c1-4-29-22-8-5-16(9-17(22)13-28)11-25-14(2)19-12-26-27(15(19)3)21-7-6-18(23)10-20(21)24/h5-10,12,14,25,28H,4,11,13H2,1-3H3
• InChIKey: LEWKJIBUJYNJGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.673766
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.86783737
• LogD (pH = 7.4): 2.5399306
• Log P: 3.6752133
• 摩尔折射率: 110.3093 cm^3
• 极化性: 41.944023 Å^3
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.21
• LOG S: -5.43
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 6