1-ethyl-6-{[4-(pyrazin-2-yl)piperazin-1-yl]methyl}-1H-indole

• ChemBase编号: 393282
• 分子式: C19H23N5
• 平均质量: 321.41942
• 单一同位素质量: 321.19534576
• SMILES: n1(c2c(cc1)ccc(c2)CN1CCN(c2nccnc2)CC1)CC
• Canonical SMILES: CCn1ccc2c1cc(cc2)CN1CCN(CC1)c1cnccn1
• InChI: InChI=1S/C19H23N5/c1-2-23-8-5-17-4-3-16(13-18(17)23)15-22-9-11-24(12-10-22)19-14-20-6-7-21-19/h3-8,13-14H,2,9-12,15H2,1H3
• InChIKey: WFVWOKCMGPTKSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-6-{[4-(pyrazin-2-yl)piperazin-1-yl]methyl}-1H-indole
• IUPAC传统名: 1-ethyl-6-{[4-(pyrazin-2-yl)piperazin-1-yl]methyl}indole
• 别名: 1-ethyl-6-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1H-indole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4460827
• LogD (pH = 7.4): 2.105043
• Log P: 2.491241
• 摩尔折射率: 97.8808 cm^3
• 极化性: 38.116825 Å^3
• 极化表面积: 37.19 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: 3
• 质子供体: 0
• Log P: 2.66
• LOG S: -2.81
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4