2-{4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}quinoxaline

• ChemBase编号: 547266
• 分子式: C20H22N8
• 平均质量: 374.44228
• 单一同位素质量: 374.19674274
• SMILES: c1(n(c(nn1)C1CCN(c2nc3c(nc2)cccc3)CC1)C)Cn1nccc1
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)c1cnc2c(n1)cccc2)Cn1cccn1
• InChI: InChI=1S/C20H22N8/c1-26-19(14-28-10-4-9-22-28)24-25-20(26)15-7-11-27(12-8-15)18-13-21-16-5-2-3-6-17(16)23-18/h2-6,9-10,13,15H,7-8,11-12,14H2,1H3
• InChIKey: XDRZAUOHOKRHNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}quinoxaline
• IUPAC传统名: 2-{4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}quinoxaline
• 别名: 2-{4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}quinoxaline

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.762818
• LogD (pH = 7.4): 1.7645782
• Log P: 1.7646006
• 摩尔折射率: 119.3401 cm^3
• 极化性: 41.04133 Å^3
• 极化表面积: 77.55 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: 5
• 质子供体: 0
• Log P: 0.7
• LOG S: -2.53
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 4