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

• ChemBase编号: 549879
• 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)CN1[C@H](COC)CCC1
• Canonical SMILES: COC[C@@H]1CCCN1Cc1cn(nc1c1ccc(c(c1)F)OC)c1ccccc1C
• InChI: InChI=1S/C24H28FN3O2/c1-17-7-4-5-9-22(17)28-15-19(14-27-12-6-8-20(27)16-29-2)24(26-28)18-10-11-23(30-3)21(25)13-18/h4-5,7,9-11,13,15,20H,6,8,12,14,16H2,1-3H3/t20-/m0/s1
• InChIKey: JNICFAGBHHJPEN-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluoro-4-methoxyphenyl)-4-{[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}-1-(2-methylphenyl)-1H-pyrazole
• IUPAC传统名: 3-(3-fluoro-4-methoxyphenyl)-4-{[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}-1-(2-methylphenyl)pyrazole
• 别名: 3-(3-fluoro-4-methoxyphenyl)-4-{[(2S)-2-(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): 1.8263909
• LogD (pH = 7.4): 3.4796214
• Log P: 4.9505777
• 摩尔折射率: 117.7021 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: 4
• 质子供体: 0
• Log P: 3.9
• LOG S: -4.51
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 7