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

• ChemBase编号: 368960
• 分子式: C20H22N8
• 平均质量: 374.44228
• 单一同位素质量: 374.19674274
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(c2nc3c(nc2)cccc3)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)c1cnc2c(n1)cccc2)Cn1cncc1
• InChI: InChI=1S/C20H22N8/c1-26-19(13-27-10-8-21-14-27)24-25-20(26)15-5-4-9-28(12-15)18-11-22-16-6-2-3-7-17(16)23-18/h2-3,6-8,10-11,14-15H,4-5,9,12-13H2,1H3
• InChIKey: XNIHXAYWKNTKOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}quinoxaline
• IUPAC传统名: 2-{3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}quinoxaline
• 别名: 2-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-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): 1.0708865
• LogD (pH = 7.4): 1.5371257
• Log P: 1.5978541
• 摩尔折射率: 108.1342 cm^3
• 极化性: 41.047306 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: 0.35
• LOG S: -3.54
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 4