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

• ChemBase编号: 776020
• 分子式: C28H33N5O3
• 平均质量: 487.59332
• 单一同位素质量: 487.25833994
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2ccc(cc2)OCC)CC1)CCn1nc(cc1C)C
• Canonical SMILES: CCOc1ccc(cc1)CN1CCN(CC1)c1cccc2c1C(=O)N(C2=O)CCn1nc(cc1C)C
• InChI: InChI=1S/C28H33N5O3/c1-4-36-23-10-8-22(9-11-23)19-30-12-14-31(15-13-30)25-7-5-6-24-26(25)28(35)32(27(24)34)16-17-33-21(3)18-20(2)29-33/h5-11,18H,4,12-17,19H2,1-3H3
• InChIKey: UBBAJGKAPDOGKY-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-[(4-ethoxyphenyl)methyl]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-[(4-ethoxyphenyl)methyl]piperazin-1-yl}isoindole-1,3-dione
• 别名: 2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-[4-(4-ethoxybenzyl)-1-piperazinyl]-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4707199
• LogD (pH = 7.4): 3.0616372
• Log P: 3.3563848
• 摩尔折射率: 153.2482 cm^3
• 极化性: 52.835056 Å^3
• 极化表面积: 70.91 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: 6
• 质子供体: 0
• Log P: 3.9
• LOG S: -5.49
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 6