4-[4-(furan-2-ylmethyl)piperazin-1-yl]-2-[2-(1H-pyrazol-1-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 493634
• 分子式: C22H23N5O3
• 平均质量: 405.44972
• 单一同位素质量: 405.18008962
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2occc2)CC1)CCn1nccc1
• Canonical SMILES: O=C1c2cccc(c2C(=O)N1CCn1cccn1)N1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C22H23N5O3/c28-21-18-5-1-6-19(20(18)22(29)27(21)14-13-26-8-3-7-23-26)25-11-9-24(10-12-25)16-17-4-2-15-30-17/h1-8,15H,9-14,16H2
• InChIKey: YYSSVUBQEIGKJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(furan-2-ylmethyl)piperazin-1-yl]-2-[2-(1H-pyrazol-1-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-[4-(furan-2-ylmethyl)piperazin-1-yl]-2-[2-(pyrazol-1-yl)ethyl]isoindole-1,3-dione
• 别名: 4-[4-(2-furylmethyl)-1-piperazinyl]-2-[2-(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): 0.22427712
• LogD (pH = 7.4): 1.6896291
• Log P: 1.8865632
• 摩尔折射率: 124.6861 cm^3
• 极化性: 41.845287 Å^3
• 极化表面积: 74.82 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: 6
• 质子供体: 0
• Log P: 2.14
• LOG S: -2.78
• 极化表面积: 74.82 Å^2
• 可自由旋转的化学键: 6