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

• ChemBase编号: 466182
• 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(CC(O)C)C)c1cc(c(cc1)OC)F)c1c(C)cccc1
• Canonical SMILES: COc1ccc(cc1F)c1nn(cc1CN(CC(O)C)C)c1ccccc1C
• InChI: InChI=1S/C22H26FN3O2/c1-15-7-5-6-8-20(15)26-14-18(13-25(3)12-16(2)27)22(24-26)17-9-10-21(28-4)19(23)11-17/h5-11,14,16,27H,12-13H2,1-4H3
• InChIKey: UBLRUEUQBIMNKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.287587
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.184296
• LogD (pH = 7.4): 2.8667085
• Log P: 4.258462
• 摩尔折射率: 110.1585 cm^3
• 极化性: 43.643795 Å^3
• 极化表面积: 50.52 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: 4
• 质子供体: 1
• Log P: 4.13
• LOG S: -4.51
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 7