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

• ChemBase编号: 765738
• 分子式: C26H33N5O2
• 平均质量: 447.57252
• 单一同位素质量: 447.26342532
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(CC2CC=CCC2)CC1)CCn1nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)CCN1C(=O)c2c(C1=O)c(ccc2)N1CCN(CC1)CC1CCC=CC1
• InChI: InChI=1S/C26H33N5O2/c1-19-17-20(2)31(27-19)16-15-30-25(32)22-9-6-10-23(24(22)26(30)33)29-13-11-28(12-14-29)18-21-7-4-3-5-8-21/h3-4,6,9-10,17,21H,5,7-8,11-16,18H2,1-2H3
• InChIKey: IMTBQMOZJIGTQQ-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-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]isoindole-1,3-dione
• 别名: 4-[4-(3-cyclohexen-1-ylmethyl)-1-piperazinyl]-2-[2-(3,5-dimethyl-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): 0.13736269
• LogD (pH = 7.4): 1.8370883
• Log P: 3.1851366
• 摩尔折射率: 144.2854 cm^3
• 极化性: 48.96227 Å^3
• 极化表面积: 61.68 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: 5
• 质子供体: 0
• Log P: 3.66
• LOG S: -5.42
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 6