2-[ethyl({[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl})amino]ethan-1-ol

• ChemBase编号: 704638
• 分子式: C22H26FN3O2
• 平均质量: 383.4591432
• 单一同位素质量: 383.20090531
• SMILES: n1(nc(c(c1)CN(CCO)CC)c1cc(c(cc1)OC)F)c1c(C)cccc1
• Canonical SMILES: OCCN(Cc1cn(nc1c1ccc(c(c1)F)OC)c1ccccc1C)CC
• InChI: InChI=1S/C22H26FN3O2/c1-4-25(11-12-27)14-18-15-26(20-8-6-5-7-16(20)2)24-22(18)17-9-10-21(28-3)19(23)13-17/h5-10,13,15,27H,4,11-12,14H2,1-3H3
• InChIKey: CREQQIOBJOAIIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[ethyl({[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl})amino]ethan-1-ol
• IUPAC传统名: 2-[ethyl({[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl})amino]ethanol
• 别名: 2-(ethyl{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}amino)ethanol

理论计算性质

JChem

• Acid pKa: 15.592618
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1295905
• LogD (pH = 7.4): 2.8146148
• Log P: 4.1986947
• 摩尔折射率: 110.4883 cm^3
• 极化性: 43.64379 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: 5
• 质子供体: 1
• Log P: 4.37
• LOG S: -3.15
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 6