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

• ChemBase编号: 544526
• 分子式: C28H31N5O4
• 平均质量: 501.57684
• 单一同位素质量: 501.2376045
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)Cn2nc(cc2C)C)CC1)CCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CCN1C(=O)c2c(C1=O)c(ccc2)N1CCN(CC1)C(=O)Cn1nc(cc1C)C
• InChI: InChI=1S/C28H31N5O4/c1-19-16-20(2)33(29-19)18-25(34)31-14-12-30(13-15-31)24-9-5-8-23-26(24)28(36)32(27(23)35)11-10-21-6-4-7-22(17-21)37-3/h4-9,16-17H,10-15,18H2,1-3H3
• InChIKey: XLCLNUKRXUMTIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[2-(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]piperazin-1-yl}-2-[2-(3-methoxyphenyl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl}-2-[2-(3-methoxyphenyl)ethyl]isoindole-1,3-dione
• 别名: 4-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-1-piperazinyl}-2-[2-(3-methoxyphenyl)ethyl]-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): 2.385468
• LogD (pH = 7.4): 2.3879545
• Log P: 2.3879864
• 摩尔折射率: 152.9357 cm^3
• 极化性: 52.542526 Å^3
• 极化表面积: 87.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.17
• LOG S: -6.11
• 极化表面积: 87.98 Å^2
• 可自由旋转的化学键: 6