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

• ChemBase编号: 715001
• 分子式: C25H24F3N5O2
• 平均质量: 483.4855696
• 单一同位素质量: 483.18820969
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2cc(C(F)(F)F)ccc2)CC1)CCn1nccc1
• Canonical SMILES: O=C1c2c(cccc2C(=O)N1CCn1cccn1)N1CCN(CC1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C25H24F3N5O2/c26-25(27,28)19-5-1-4-18(16-19)17-30-10-12-31(13-11-30)21-7-2-6-20-22(21)24(35)33(23(20)34)15-14-32-9-3-8-29-32/h1-9,16H,10-15,17H2
• InChIKey: LFDNHRZAMFLSJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5032
• LogD (pH = 7.4): 3.629277
• Log P: 3.704165
• 摩尔折射率: 138.2689 cm^3
• 极化性: 46.017765 Å^3

Provided by Chembridge

• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 3.85
• LOG S: -5.31