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

• ChemBase编号: 783111
• 分子式: C19H21N9
• 平均质量: 375.43034
• 单一同位素质量: 375.19199172
• SMILES: c1(n(c(nn1)C1CCN(c2nc3c(nc2)cccc3)CC1)C)Cn1ncnc1
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)c1cnc2c(n1)cccc2)Cn1cncn1
• InChI: InChI=1S/C19H21N9/c1-26-18(11-28-13-20-12-22-28)24-25-19(26)14-6-8-27(9-7-14)17-10-21-15-4-2-3-5-16(15)23-17/h2-5,10,12-14H,6-9,11H2,1H3
• InChIKey: MVCGZUWLZZZYNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.0762465
• LogD (pH = 7.4): 1.0780579
• Log P: 1.078081
• 摩尔折射率: 118.5142 cm^3
• 极化性: 40.16249 Å^3
• 极化表面积: 90.44 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: 6
• 质子供体: 0
• Log P: -0.33
• LOG S: -2.96
• 极化表面积: 90.44 Å^2
• 可自由旋转的化学键: 4