2-[2-(1H-pyrazol-1-yl)ethyl]-4-{4-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]piperazin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 335350
• 分子式: C28H37N5O2
• 平均质量: 475.62568
• 单一同位素质量: 475.29472545
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(CCC2=C(CCCC2(C)C)C)CC1)CCn1nccc1
• Canonical SMILES: CC1=C(CCN2CCN(CC2)c2cccc3c2C(=O)N(C3=O)CCn2cccn2)C(CCC1)(C)C
• InChI: InChI=1S/C28H37N5O2/c1-21-7-5-11-28(2,3)23(21)10-14-30-15-17-31(18-16-30)24-9-4-8-22-25(24)27(35)33(26(22)34)20-19-32-13-6-12-29-32/h4,6,8-9,12-13H,5,7,10-11,14-20H2,1-3H3
• InChIKey: HYPFRFJQENUJRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1H-pyrazol-1-yl)ethyl]-4-{4-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]piperazin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[2-(pyrazol-1-yl)ethyl]-4-{4-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]piperazin-1-yl}isoindole-1,3-dione
• 别名: 2-[2-(1H-pyrazol-1-yl)ethyl]-4-{4-[2-(2,6,6-trimethyl-1-cyclohexen-1-yl)ethyl]-1-piperazinyl}-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• LogD (pH = 5.5): 1.1486653
• LogD (pH = 7.4): 2.9033375
• Log P: 4.00759
• 摩尔折射率: 152.2613 cm^3
• 极化性: 52.802998 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
• 质子受体: 5
• 质子供体: 0

Provided by Chembridge

• Log P: 5.45
• LOG S: -5.49
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0