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

• ChemBase编号: 591979
• 分子式: C24H29N5O2
• 平均质量: 419.51936
• 单一同位素质量: 419.23212519
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(CC2CC=CCC2)CC1)CCn1nccc1
• Canonical SMILES: O=C1c2c(cccc2C(=O)N1CCn1cccn1)N1CCN(CC1)CC1CCC=CC1
• InChI: InChI=1S/C24H29N5O2/c30-23-20-8-4-9-21(22(20)24(31)29(23)17-16-28-11-5-10-25-28)27-14-12-26(13-15-27)18-19-6-2-1-3-7-19/h1-2,4-5,8-11,19H,3,6-7,12-18H2
• InChIKey: KIIGJUWADWUONC-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-(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-(pyrazol-1-yl)ethyl]isoindole-1,3-dione
• 别名: 4-[4-(3-cyclohexen-1-ylmethyl)-1-piperazinyl]-2-[2-(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): -0.19072364
• LogD (pH = 7.4): 1.5061928
• Log P: 2.8542051
• 摩尔折射率: 134.5442 cm^3
• 极化性: 45.4402 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: 3.18
• LOG S: -4.26
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 6