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

• ChemBase编号: 566063
• 分子式: C26H26FN5O3
• 平均质量: 475.5147432
• 单一同位素质量: 475.20196794
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)Cn2nc(cc2C)C)CC1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1C(=O)c2c(C1=O)c(ccc2)N1CCN(CC1)C(=O)Cn1nc(cc1C)C
• InChI: InChI=1S/C26H26FN5O3/c1-17-13-18(2)32(28-17)16-23(33)30-11-9-29(10-12-30)22-8-4-7-21-24(22)26(35)31(25(21)34)15-19-5-3-6-20(27)14-19/h3-8,13-14H,9-12,15-16H2,1-2H3
• InChIKey: MQMPBYHPKRDDLK-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-[(3-fluorophenyl)methyl]-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-[(3-fluorophenyl)methyl]isoindole-1,3-dione
• 别名: 4-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-1-piperazinyl}-2-(3-fluorobenzyl)-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): 2.39718
• LogD (pH = 7.4): 2.3996665
• Log P: 2.3996983
• 摩尔折射率: 141.9339 cm^3
• 极化性: 47.875256 Å^3
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.07
• LOG S: -6.13
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 5