4-{4-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]piperazin-1-yl}-2-[2-(1H-pyrazol-1-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 314137
• 分子式: C26H26ClN5O2
• 平均质量: 475.96994
• 单一同位素质量: 475.17750278
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C/C(=C/c2ccccc2)/Cl)CC1)CCn1nccc1
• Canonical SMILES: Cl/C(=C\c1ccccc1)/CN1CCN(CC1)c1cccc2c1C(=O)N(C2=O)CCn1cccn1
• InChI: InChI=1S/C26H26ClN5O2/c27-21(18-20-6-2-1-3-7-20)19-29-12-14-30(15-13-29)23-9-4-8-22-24(23)26(34)32(25(22)33)17-16-31-11-5-10-28-31/h1-11,18H,12-17,19H2/b21-18-
• InChIKey: FOJIFADNVSGTST-UZYVYHOESA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]piperazin-1-yl}-2-[2-(1H-pyrazol-1-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{4-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]piperazin-1-yl}-2-[2-(pyrazol-1-yl)ethyl]isoindole-1,3-dione
• 别名: 4-{4-[(2Z)-2-chloro-3-phenyl-2-propen-1-yl]-1-piperazinyl}-2-[2-(1H-pyrazol-1-yl)ethyl]-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): 2.938905
• LogD (pH = 7.4): 3.6494472
• Log P: 3.6729953
• 摩尔折射率: 147.33 cm^3
• 极化性: 50.30097 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: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.12
• LOG S: -5.09
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 7