3-[1-(7-chloroquinoxalin-2-yl)piperidin-4-yl]-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 504340
• 分子式: C17H19ClN6O
• 平均质量: 358.82536
• 单一同位素质量: 358.13088694
• SMILES: n1(c(n[nH]c1=O)C1CCN(c2nc3cc(ccc3nc2)Cl)CC1)CC
• Canonical SMILES: CCn1c(n[nH]c1=O)C1CCN(CC1)c1cnc2c(n1)cc(cc2)Cl
• InChI: InChI=1S/C17H19ClN6O/c1-2-24-16(21-22-17(24)25)11-5-7-23(8-6-11)15-10-19-13-4-3-12(18)9-14(13)20-15/h3-4,9-11H,2,5-8H2,1H3,(H,22,25)
• InChIKey: XXSZQCRRNMOQQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(7-chloroquinoxalin-2-yl)piperidin-4-yl]-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-[1-(7-chloroquinoxalin-2-yl)piperidin-4-yl]-4-ethyl-2H-1,2,4-triazol-3-one
• 别名: 5-[1-(7-chloroquinoxalin-2-yl)piperidin-4-yl]-4-ethyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.509678
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9225826
• LogD (pH = 7.4): 2.922393
• Log P: 2.9227064
• 摩尔折射率: 95.5464 cm^3
• 极化性: 37.256584 Å^3
• 极化表面积: 73.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.52
• LOG S: -2.26
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 3