2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-[4-(3-phenylbutyl)piperazin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 617675
• 分子式: C29H35N5O2
• 平均质量: 485.6205
• 单一同位素质量: 485.27907539
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(CCC(c2ccccc2)C)CC1)CCn1nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)CCN1C(=O)c2c(C1=O)c(ccc2)N1CCN(CC1)CCC(c1ccccc1)C
• InChI: InChI=1S/C29H35N5O2/c1-21(24-8-5-4-6-9-24)12-13-31-14-16-32(17-15-31)26-11-7-10-25-27(26)29(36)33(28(25)35)18-19-34-23(3)20-22(2)30-34/h4-11,20-21H,12-19H2,1-3H3
• InChIKey: QZIXXQGZRSWUIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-[4-(3-phenylbutyl)piperazin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-[4-(3-phenylbutyl)piperazin-1-yl]isoindole-1,3-dione
• 别名: 2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-[4-(3-phenylbutyl)-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): 1.3178241
• LogD (pH = 7.4): 3.0757015
• Log P: 4.177497
• 摩尔折射率: 155.941 cm^3
• 极化性: 53.92345 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: 4.56
• LOG S: -6.45
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 8