4-[4-(2-ethylbutyl)piperazin-1-yl]-2-[2-(1H-pyrazol-1-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 832640
• 分子式: C23H31N5O2
• 平均质量: 409.52454
• 单一同位素质量: 409.24777526
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(CC1)CC(CC)CC)CCn1nccc1
• Canonical SMILES: CCC(CN1CCN(CC1)c1cccc2c1C(=O)N(C2=O)CCn1cccn1)CC
• InChI: InChI=1S/C23H31N5O2/c1-3-18(4-2)17-25-11-13-26(14-12-25)20-8-5-7-19-21(20)23(30)28(22(19)29)16-15-27-10-6-9-24-27/h5-10,18H,3-4,11-17H2,1-2H3
• InChIKey: VDFLMGDSOWBMQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2-ethylbutyl)piperazin-1-yl]-2-[2-(1H-pyrazol-1-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-[4-(2-ethylbutyl)piperazin-1-yl]-2-[2-(pyrazol-1-yl)ethyl]isoindole-1,3-dione
• 别名: 4-[4-(2-ethylbutyl)-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): 0.20308395
• LogD (pH = 7.4): 1.9056866
• Log P: 3.235284
• 摩尔折射率: 130.6288 cm^3
• 极化性: 44.568966 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.71
• LOG S: -3.84
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 6