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

• ChemBase编号: 726073
• 分子式: C28H33N5O4
• 平均质量: 503.59272
• 单一同位素质量: 503.25325456
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2c(ccc(c2)OC)OC)CC1)CCn1nc(cc1C)C
• Canonical SMILES: COc1ccc(cc1CN1CCN(CC1)c1cccc2c1C(=O)N(C2=O)CCn1nc(cc1C)C)OC
• InChI: InChI=1S/C28H33N5O4/c1-19-16-20(2)33(29-19)15-14-32-27(34)23-6-5-7-24(26(23)28(32)35)31-12-10-30(11-13-31)18-21-17-22(36-3)8-9-25(21)37-4/h5-9,16-17H,10-15,18H2,1-4H3
• InChIKey: PMROPIUBMAEMKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl}-2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl}-2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]isoindole-1,3-dione
• 别名: 4-[4-(2,5-dimethoxybenzyl)-1-piperazinyl]-2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.414897
• LogD (pH = 7.4): 2.7199116
• Log P: 2.8419056
• 摩尔折射率: 154.9628 cm^3
• 极化性: 53.522537 Å^3
• 极化表面积: 80.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.46
• LOG S: -4.72
• 极化表面积: 80.14 Å^2
• 可自由旋转的化学键: 6