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

• ChemBase编号: 423430
• 分子式: C23H29N5O3
• 平均质量: 423.50806
• 单一同位素质量: 423.22703981
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)C(C)(C)C)CC1)Cc1c(nn(c1)C)C
• Canonical SMILES: Cn1nc(c(c1)CN1C(=O)c2c(C1=O)c(ccc2)N1CCN(CC1)C(=O)C(C)(C)C)C
• InChI: InChI=1S/C23H29N5O3/c1-15-16(13-25(5)24-15)14-28-20(29)17-7-6-8-18(19(17)21(28)30)26-9-11-27(12-10-26)22(31)23(2,3)4/h6-8,13H,9-12,14H2,1-5H3
• InChIKey: CGSHQQHFAWBZHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-[(1,3-dimethylpyrazol-4-yl)methyl]isoindole-1,3-dione
• 别名: 4-[4-(2,2-dimethylpropanoyl)-1-piperazinyl]-2-[(1,3-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): 2.1816945
• LogD (pH = 7.4): 2.1823878
• Log P: 2.1823967
• 摩尔折射率: 130.7713 cm^3
• 极化性: 44.118824 Å^3
• 极化表面积: 78.75 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: 5
• 质子供体: 0
• Log P: 1.09
• LOG S: -4.18
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 4