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

• ChemBase编号: 754616
• 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(Cc2cc(F)ccc2)CC1)CCn1nc(cc1C)C
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)c1cccc2c1C(=O)N(C2=O)CCn1nc(cc1C)C
• InChI: InChI=1S/C26H28FN5O2/c1-18-15-19(2)32(28-18)14-13-31-25(33)22-7-4-8-23(24(22)26(31)34)30-11-9-29(10-12-30)17-20-5-3-6-21(27)16-20/h3-8,15-16H,9-14,17H2,1-2H3
• InChIKey: BJFMWRRLSAZRNQ-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-[(3-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-[(3-fluorophenyl)methyl]piperazin-1-yl}isoindole-1,3-dione
• 别名: 2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-[4-(3-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): 1.7394179
• LogD (pH = 7.4): 3.1394992
• Log P: 3.2999501
• 摩尔折射率: 142.2528 cm^3
• 极化性: 48.148 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: -5.42
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 6