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

• ChemBase编号: 648705
• 分子式: C24H28FN3O2
• 平均质量: 409.4964232
• 单一同位素质量: 409.21655537
• SMILES: c1(c(nn(c1)c1c(C)cccc1)c1cc(c(cc1)OC)F)CN1C(CCO)CCC1
• Canonical SMILES: OCCC1CCCN1Cc1cn(nc1c1ccc(c(c1)F)OC)c1ccccc1C
• InChI: InChI=1S/C24H28FN3O2/c1-17-6-3-4-8-22(17)28-16-19(15-27-12-5-7-20(27)11-13-29)24(26-28)18-9-10-23(30-2)21(25)14-18/h3-4,6,8-10,14,16,20,29H,5,7,11-13,15H2,1-2H3
• InChIKey: FLPQFXLIZIMIOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.9241085
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.127863
• LogD (pH = 7.4): 2.681672
• Log P: 4.367411
• 摩尔折射率: 117.8163 cm^3
• 极化性: 46.59871 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: 3.56
• LOG S: -4.22
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 7