4-{4-[2-(2-chloro-6-fluorophenyl)acetyl]piperazin-1-yl}-2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 510546
• 分子式: C27H27ClFN5O3
• 平均质量: 523.9863832
• 单一同位素质量: 523.17864565
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)Cc2c(F)cccc2Cl)CC1)CCc1c([nH]nc1C)C
• Canonical SMILES: O=C(N1CCN(CC1)c1cccc2c1C(=O)N(C2=O)CCc1c(C)n[nH]c1C)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C27H27ClFN5O3/c1-16-18(17(2)31-30-16)9-10-34-26(36)19-5-3-8-23(25(19)27(34)37)32-11-13-33(14-12-32)24(35)15-20-21(28)6-4-7-22(20)29/h3-8H,9-15H2,1-2H3,(H,30,31)
• InChIKey: HULIFIJMYYKJQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[2-(2-chloro-6-fluorophenyl)acetyl]piperazin-1-yl}-2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{4-[2-(2-chloro-6-fluorophenyl)acetyl]piperazin-1-yl}-2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]isoindole-1,3-dione
• 别名: 4-{4-[(2-chloro-6-fluorophenyl)acetyl]-1-piperazinyl}-2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• Acid pKa: 15.186543
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3251
• LogD (pH = 7.4): 3.3284502
• Log P: 3.328493
• 摩尔折射率: 141.5007 cm^3
• 极化性: 51.629784 Å^3
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.83
• LOG S: -7.15
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 6