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

• ChemBase编号: 330062
• 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)CCn2nc(cc2)C)CC1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1C(=O)c2c(C1=O)c(ccc2)N1CCN(CC1)C(=O)CCn1ccc(n1)C
• InChI: InChI=1S/C26H26FN5O3/c1-18-8-10-31(28-18)11-9-23(33)30-14-12-29(13-15-30)22-7-3-6-21-24(22)26(35)32(25(21)34)17-19-4-2-5-20(27)16-19/h2-8,10,16H,9,11-15,17H2,1H3
• InChIKey: XPUFRBKJNXUDCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-fluorophenyl)methyl]-4-{4-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]piperazin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[(3-fluorophenyl)methyl]-4-{4-[3-(3-methylpyrazol-1-yl)propanoyl]piperazin-1-yl}isoindole-1,3-dione
• 别名: 2-(3-fluorobenzyl)-4-{4-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]-1-piperazinyl}-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): 2.4360738
• LogD (pH = 7.4): 2.4371362
• Log P: 2.4371498
• 摩尔折射率: 141.4836 cm^3
• 极化性: 47.95174 Å^3
• 极化表面积: 78.75 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: 2.72
• LOG S: -5.52
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 6