3-(3-fluoro-4-methoxyphenyl)-4-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}-1-(2-methylphenyl)-1H-pyrazole

• ChemBase编号: 613354
• 分子式: C24H28FN3O2
• 平均质量: 409.4964232
• 单一同位素质量: 409.21655537
• SMILES: n1(nc(c(c1)CN1CC(CC1)COC)c1cc(c(cc1)OC)F)c1c(C)cccc1
• Canonical SMILES: COCC1CCN(C1)Cc1cn(nc1c1ccc(c(c1)F)OC)c1ccccc1C
• InChI: InChI=1S/C24H28FN3O2/c1-17-6-4-5-7-22(17)28-15-20(14-27-11-10-18(13-27)16-29-2)24(26-28)19-8-9-23(30-3)21(25)12-19/h4-9,12,15,18H,10-11,13-14,16H2,1-3H3
• InChIKey: AIUYWDUJQOASGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2689137
• LogD (pH = 7.4): 2.7688725
• Log P: 4.5507636
• 摩尔折射率: 118.0411 cm^3
• 极化性: 46.672714 Å^3
• 极化表面积: 39.52 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: 5
• 质子供体: 0
• Log P: 4.1
• LOG S: -5.18
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 5