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

• ChemBase编号: 728274
• 分子式: C24H24FN5O2
• 平均质量: 433.4780632
• 单一同位素质量: 433.19140325
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2ccc(F)cc2)CC1)CCn1nccc1
• Canonical SMILES: Fc1ccc(cc1)CN1CCN(CC1)c1cccc2c1C(=O)N(C2=O)CCn1cccn1
• InChI: InChI=1S/C24H24FN5O2/c25-19-7-5-18(6-8-19)17-27-11-13-28(14-12-27)21-4-1-3-20-22(21)24(32)30(23(20)31)16-15-29-10-2-9-26-29/h1-10H,11-17H2
• InChIKey: QLLKOLSEGBOBCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(4-fluorophenyl)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-fluorophenyl)methyl]piperazin-1-yl}-2-[2-(pyrazol-1-yl)ethyl]isoindole-1,3-dione
• 别名: 4-[4-(4-fluorobenzyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3941104
• LogD (pH = 7.4): 2.802996
• Log P: 2.9690185
• 摩尔折射率: 132.5116 cm^3
• 极化性: 44.63145 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.11
• LOG S: -4.16
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 6