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

• ChemBase编号: 537229
• 分子式: C22H27N5O3
• 平均质量: 409.48148
• 单一同位素质量: 409.21138975
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)CCC)CC1)Cc1c(n(nc1)C)C
• Canonical SMILES: CCCC(=O)N1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cnn(c1C)C
• InChI: InChI=1S/C22H27N5O3/c1-4-6-19(28)26-11-9-25(10-12-26)18-8-5-7-17-20(18)22(30)27(21(17)29)14-16-13-23-24(3)15(16)2/h5,7-8,13H,4,6,9-12,14H2,1-3H3
• InChIKey: GIFJBIWRRITJFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-butanoylpiperazin-1-yl)-2-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-(4-butanoylpiperazin-1-yl)-2-[(1,5-dimethylpyrazol-4-yl)methyl]isoindole-1,3-dione
• 别名: 4-(4-butyryl-1-piperazinyl)-2-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-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): 1.5959179
• LogD (pH = 7.4): 1.5961529
• Log P: 1.5961559
• 摩尔折射率: 126.855 cm^3
• 极化性: 42.2856 Å^3
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.97
• LOG S: -3.96
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 3