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

• ChemBase编号: 714940
• 分子式: C26H29N5O4
• 平均质量: 475.53956
• 单一同位素质量: 475.22195443
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2cc(cc(c2)OC)OC)CC1)CCn1nccc1
• Canonical SMILES: COc1cc(CN2CCN(CC2)c2cccc3c2C(=O)N(C3=O)CCn2cccn2)cc(c1)OC
• InChI: InChI=1S/C26H29N5O4/c1-34-20-15-19(16-21(17-20)35-2)18-28-9-11-29(12-10-28)23-6-3-5-22-24(23)26(33)31(25(22)32)14-13-30-8-4-7-27-30/h3-8,15-17H,9-14,18H2,1-2H3
• InChIKey: WENLNDZSAVSFJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl}-2-[2-(1H-pyrazol-1-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl}-2-[2-(pyrazol-1-yl)ethyl]isoindole-1,3-dione
• 别名: 4-[4-(3,5-dimethoxybenzyl)-1-piperazinyl]-2-[2-(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): 0.94299227
• LogD (pH = 7.4): 2.3472257
• Log P: 2.5109742
• 摩尔折射率: 145.2216 cm^3
• 极化性: 50.004444 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: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.98
• LOG S: -3.54
• 极化表面积: 80.14 Å^2
• 可自由旋转的化学键: 6