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

• ChemBase编号: 718380
• 分子式: C25H27N5O3
• 平均质量: 445.51358
• 单一同位素质量: 445.21138975
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2ccc(cc2)OC)CC1)CCn1nccc1
• Canonical SMILES: COc1ccc(cc1)CN1CCN(CC1)c1cccc2c1C(=O)N(C2=O)CCn1cccn1
• InChI: InChI=1S/C25H27N5O3/c1-33-20-8-6-19(7-9-20)18-27-12-14-28(15-13-27)22-5-2-4-21-23(22)25(32)30(24(21)31)17-16-29-11-3-10-26-29/h2-11H,12-18H2,1H3
• InChIKey: QIMZNLFZQDDFCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(4-methoxyphenyl)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-[(4-methoxyphenyl)methyl]piperazin-1-yl}-2-[2-(pyrazol-1-yl)ethyl]isoindole-1,3-dione
• 别名: 4-[4-(4-methoxybenzyl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.7835708
• LogD (pH = 7.4): 2.3727794
• Log P: 2.6686454
• 摩尔折射率: 138.7584 cm^3
• 极化性: 47.47454 Å^3
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.89
• LOG S: -3.55
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 6