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

• ChemBase编号: 668120
• 分子式: C21H24FN3O2
• 平均质量: 369.4325632
• 单一同位素质量: 369.18525524
• SMILES: c1(c(nn(c1)c1ccccc1)c1c(cc(cc1)OC)F)CN(CCCO)C
• Canonical SMILES: OCCCN(Cc1cn(nc1c1ccc(cc1F)OC)c1ccccc1)C
• InChI: InChI=1S/C21H24FN3O2/c1-24(11-6-12-26)14-16-15-25(17-7-4-3-5-8-17)23-21(16)19-10-9-18(27-2)13-20(19)22/h3-5,7-10,13,15,26H,6,11-12,14H2,1-2H3
• InChIKey: OMACHXYYQJUWOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.9333725
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3502841
• LogD (pH = 7.4): 2.0500875
• Log P: 3.388425
• 摩尔折射率: 105.5639 cm^3
• 极化性: 41.88415 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: 3.6
• LOG S: -3.96
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 8