4-(4-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperazin-1-yl)-2-{[3-(trifluoromethyl)phenyl]methyl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 712817
• 分子式: C28H24F3N5O2S
• 平均质量: 551.5826696
• 单一同位素质量: 551.16028069
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2n(c3nccs3)ccc2)CC1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C1c2cccc(c2C(=O)N1Cc1cccc(c1)C(F)(F)F)N1CCN(CC1)Cc1cccn1c1nccs1
• InChI: InChI=1S/C28H24F3N5O2S/c29-28(30,31)20-5-1-4-19(16-20)17-36-25(37)22-7-2-8-23(24(22)26(36)38)34-13-11-33(12-14-34)18-21-6-3-10-35(21)27-32-9-15-39-27/h1-10,15-16H,11-14,17-18H2
• InChIKey: CSPZXXJAFZBBII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperazin-1-yl)-2-{[3-(trifluoromethyl)phenyl]methyl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-(4-{[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}piperazin-1-yl)-2-{[3-(trifluoromethyl)phenyl]methyl}isoindole-1,3-dione
• 别名: 4-(4-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-1-piperazinyl)-2-[3-(trifluoromethyl)benzyl]-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.928641
• LogD (pH = 7.4): 5.282343
• Log P: 5.4236197
• 摩尔折射率: 154.2007 cm^3
• 极化性: 52.4626 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.19
• LOG S: -6.3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 6