4-({[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}(methyl)amino)-2-methylbutan-2-ol

• ChemBase编号: 614062
• 分子式: C23H28FN3O2
• 平均质量: 397.4857232
• 单一同位素质量: 397.21655537
• SMILES: c1(c(nn(c1)c1ccccc1)c1c(cc(cc1)OC)F)CN(CCC(O)(C)C)C
• Canonical SMILES: COc1ccc(c(c1)F)c1nn(cc1CN(CCC(O)(C)C)C)c1ccccc1
• InChI: InChI=1S/C23H28FN3O2/c1-23(2,28)12-13-26(3)15-17-16-27(18-8-6-5-7-9-18)25-22(17)20-11-10-19(29-4)14-21(20)24/h5-11,14,16,28H,12-13,15H2,1-4H3
• InChIKey: YSJLWVVUPUYJBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}(methyl)amino)-2-methylbutan-2-ol
• IUPAC传统名: 4-({[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}(methyl)amino)-2-methylbutan-2-ol
• 别名: 4-[{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}(methyl)amino]-2-methyl-2-butanol

理论计算性质

JChem

• Acid pKa: 15.355157
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9852172
• LogD (pH = 7.4): 2.6531422
• Log P: 4.085577
• 摩尔折射率: 114.6209 cm^3
• 极化性: 45.573322 Å^3
• 极化表面积: 50.52 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: 4
• 质子供体: 1
• Log P: 4.3
• LOG S: -4.76
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 8