2-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-{4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 425803
• 分子式: C26H24F3N5O3
• 平均质量: 511.4956696
• 单一同位素质量: 511.18312431
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)c2c(C(F)(F)F)cccc2)CC1)Cc1c(n(nc1)C)C
• Canonical SMILES: O=C1c2c(cccc2C(=O)N1Cc1cnn(c1C)C)N1CCN(CC1)C(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C26H24F3N5O3/c1-16-17(14-30-31(16)2)15-34-24(36)19-7-5-9-21(22(19)25(34)37)32-10-12-33(13-11-32)23(35)18-6-3-4-8-20(18)26(27,28)29/h3-9,14H,10-13,15H2,1-2H3
• InChIKey: UKXLKDNCEBIYMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-{4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[(1,5-dimethylpyrazol-4-yl)methyl]-4-{4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl}isoindole-1,3-dione
• 别名: 2-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-{4-[2-(trifluoromethyl)benzoyl]-1-piperazinyl}-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): 3.1828363
• LogD (pH = 7.4): 3.1830714
• Log P: 3.1830742
• 摩尔折射率: 144.2713 cm^3
• 极化性: 47.26721 Å^3
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.74
• LOG S: -6.68
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 4