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

• ChemBase编号: 734680
• 分子式: C21H27N7
• 平均质量: 377.48598
• 单一同位素质量: 377.2327939
• SMILES: n1(c(nnc1C1CCN(c2nc3c(nc2)cccc3)CC1)CN1CCCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)c1cnc2c(n1)cccc2)CN1CCCC1
• InChI: InChI=1S/C21H27N7/c1-26-20(15-27-10-4-5-11-27)24-25-21(26)16-8-12-28(13-9-16)19-14-22-17-6-2-3-7-18(17)23-19/h2-3,6-7,14,16H,4-5,8-13,15H2,1H3
• InChIKey: PSHSIAVTAMHFPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}quinoxaline
• IUPAC传统名: 2-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}quinoxaline
• 别名: 2-{4-[4-methyl-5-(pyrrolidin-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): 0.37014905
• LogD (pH = 7.4): 1.7888923
• Log P: 1.9594617
• 摩尔折射率: 111.9078 cm^3
• 极化性: 42.88966 Å^3
• 极化表面积: 62.97 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: 1.29
• LOG S: -2.05
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 4