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

• ChemBase编号: 683804
• 分子式: C26H28FN5O2
• 平均质量: 461.5312232
• 单一同位素质量: 461.22270338
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2c(F)cccc2)CC1)CCn1nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)CCN1C(=O)c2c(C1=O)c(ccc2)N1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C26H28FN5O2/c1-18-16-19(2)32(28-18)15-14-31-25(33)21-7-5-9-23(24(21)26(31)34)30-12-10-29(11-13-30)17-20-6-3-4-8-22(20)27/h3-9,16H,10-15,17H2,1-2H3
• InChIKey: AEWGZJGDZRPEEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-{4-[(2-fluorophenyl)methyl]piperazin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-{4-[(2-fluorophenyl)methyl]piperazin-1-yl}isoindole-1,3-dione
• 别名: 2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-[4-(2-fluorobenzyl)-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): 1.8932837
• LogD (pH = 7.4): 3.183081
• Log P: 3.2999501
• 摩尔折射率: 142.2528 cm^3
• 极化性: 48.147865 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: 3.6
• LOG S: -5.27
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 6