2-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 687118
• 分子式: C23H23N5O4
• 平均质量: 433.45982
• 单一同位素质量: 433.17500424
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)c2occc2)CC1)Cc1c(n(nc1)C)C
• Canonical SMILES: O=C1c2c(cccc2C(=O)N1Cc1cnn(c1C)C)N1CCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C23H23N5O4/c1-15-16(13-24-25(15)2)14-28-21(29)17-5-3-6-18(20(17)23(28)31)26-8-10-27(11-9-26)22(30)19-7-4-12-32-19/h3-7,12-13H,8-11,14H2,1-2H3
• InChIKey: QCTGZOQQJCFRPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]isoindole-1,3-dione
• 别名: 2-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-[4-(2-furoyl)-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): 1.3652346
• LogD (pH = 7.4): 1.3654695
• Log P: 1.3654724
• 摩尔折射率: 130.6885 cm^3
• 极化性: 43.056747 Å^3
• 极化表面积: 91.89 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.9
• LOG S: -4.84
• 极化表面积: 91.89 Å^2
• 可自由旋转的化学键: 4