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

• ChemBase编号: 682191
• 分子式: C25H31N5O2
• 平均质量: 433.54594
• 单一同位素质量: 433.24777526
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(CC2CC=CCC2)CC1)Cc1c(n(nc1)C)C
• Canonical SMILES: O=C1c2c(cccc2C(=O)N1Cc1cnn(c1C)C)N1CCN(CC1)CC1CCC=CC1
• InChI: InChI=1S/C25H31N5O2/c1-18-20(15-26-27(18)2)17-30-24(31)21-9-6-10-22(23(21)25(30)32)29-13-11-28(12-14-29)16-19-7-4-3-5-8-19/h3-4,6,9-10,15,19H,5,7-8,11-14,16-17H2,1-2H3
• InChIKey: AEZNUGWFYUAHBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(cyclohex-3-en-1-ylmethyl)piperazin-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-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-2-[(1,5-dimethylpyrazol-4-yl)methyl]isoindole-1,3-dione
• 别名: 4-[4-(3-cyclohexen-1-ylmethyl)-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): -0.068184525
• LogD (pH = 7.4): 1.6289862
• Log P: 2.9765186
• 摩尔折射率: 140.2175 cm^3
• 极化性: 47.118496 Å^3
• 极化表面积: 61.68 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: 3.3
• LOG S: -4.61
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 5