2-methyl-3-({4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}methyl)quinoxaline

• ChemBase编号: 598275
• 分子式: C18H23N7
• 平均质量: 337.42212
• 单一同位素质量: 337.20149377
• SMILES: n1c(c(nc2c1cccc2)C)CN1CCN(CCn2ncnc2)CC1
• Canonical SMILES: Cc1nc2ccccc2nc1CN1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C18H23N7/c1-15-18(22-17-5-3-2-4-16(17)21-15)12-24-8-6-23(7-9-24)10-11-25-14-19-13-20-25/h2-5,13-14H,6-12H2,1H3
• InChIKey: OXBZSLCADXJMNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-({4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}methyl)quinoxaline
• IUPAC传统名: 2-methyl-3-({4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}methyl)quinoxaline
• 别名: 2-methyl-3-({4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}methyl)quinoxaline

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.0836935
• LogD (pH = 7.4): 0.5255111
• Log P: 0.84349805
• 摩尔折射率: 108.279 cm^3
• 极化性: 38.47978 Å^3
• 极化表面积: 62.97 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: 6
• 质子供体: 0
• Log P: -0.31
• LOG S: -1.7
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5