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

• ChemBase编号: 741428
• 分子式: C26H28ClN5O2
• 平均质量: 477.98582
• 单一同位素质量: 477.19315284
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2ccc(Cl)cc2)CC1)CCn1nc(cc1C)C
• Canonical SMILES: Clc1ccc(cc1)CN1CCN(CC1)c1cccc2c1C(=O)N(C2=O)CCn1nc(cc1C)C
• InChI: InChI=1S/C26H28ClN5O2/c1-18-16-19(2)32(28-18)15-14-31-25(33)22-4-3-5-23(24(22)26(31)34)30-12-10-29(11-13-30)17-20-6-8-21(27)9-7-20/h3-9,16H,10-15,17H2,1-2H3
• InChIKey: LRASOBCSHANBTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(4-chlorophenyl)methyl]piperazin-1-yl}-2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{4-[(4-chlorophenyl)methyl]piperazin-1-yl}-2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]isoindole-1,3-dione
• 别名: 4-[4-(4-chlorobenzyl)-1-piperazinyl]-2-[2-(3,5-dimethyl-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): 2.3696425
• LogD (pH = 7.4): 3.6480901
• Log P: 3.7612927
• 摩尔折射率: 146.8412 cm^3
• 极化性: 50.347794 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: 4.17
• LOG S: -5.81
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 6