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

• ChemBase编号: 331573
• 分子式: C28H33N5O2
• 平均质量: 471.59392
• 单一同位素质量: 471.26342532
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(CC(c2ccccc2)C)CC1)CCn1nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)CCN1C(=O)c2c(C1=O)c(ccc2)N1CCN(CC1)CC(c1ccccc1)C
• InChI: InChI=1S/C28H33N5O2/c1-20(23-8-5-4-6-9-23)19-30-12-14-31(15-13-30)25-11-7-10-24-26(25)28(35)32(27(24)34)16-17-33-22(3)18-21(2)29-33/h4-11,18,20H,12-17,19H2,1-3H3
• InChIKey: KRCWFCVCFOCAHK-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-(2-phenylpropyl)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-(2-phenylpropyl)piperazin-1-yl]isoindole-1,3-dione
• 别名: 2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-[4-(2-phenylpropyl)-1-piperazinyl]-1H-isoindole-1,3(2H)-dione

理论计算性质

Provided by Chembridge

• LOG S: -5.99
• 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
• Log P: 4.18

JChem

• 摩尔折射率: 151.263 cm^3
• 极化性: 52.08084 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
• LogD (pH = 5.5): 1.041246
• LogD (pH = 7.4): 2.8120008
• Log P: 3.810882