(4-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}morpholin-3-yl)methanol

• ChemBase编号: 778115
• 分子式: C23H26FN3O3
• 平均质量: 411.4692432
• 单一同位素质量: 411.19581993
• SMILES: c1(c(nn(c1)c1c(C)cccc1)c1cc(c(cc1)OC)F)CN1C(COCC1)CO
• Canonical SMILES: OCC1COCCN1Cc1cn(nc1c1ccc(c(c1)F)OC)c1ccccc1C
• InChI: InChI=1S/C23H26FN3O3/c1-16-5-3-4-6-21(16)27-13-18(12-26-9-10-30-15-19(26)14-28)23(25-27)17-7-8-22(29-2)20(24)11-17/h3-8,11,13,19,28H,9-10,12,14-15H2,1-2H3
• InChIKey: PCSYMSQJPPSVMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}morpholin-3-yl)methanol
• IUPAC传统名: (4-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl}morpholin-3-yl)methanol
• 别名: (4-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-3-morpholinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.038291
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6625075
• LogD (pH = 7.4): 3.6340191
• Log P: 3.6831534
• 摩尔折射率: 114.4844 cm^3
• 极化性: 45.43725 Å^3
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.33
• LOG S: -4.04
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 6