4-ethyl-1-methyl-3-{[1-(quinoxalin-2-yl)piperidin-4-yl]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 696297
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: n1(c(=O)n(nc1CC1CCN(c2nc3c(nc2)cccc3)CC1)C)CC
• Canonical SMILES: CCn1c(CC2CCN(CC2)c2cnc3c(n2)cccc3)nn(c1=O)C
• InChI: InChI=1S/C19H24N6O/c1-3-25-17(22-23(2)19(25)26)12-14-8-10-24(11-9-14)18-13-20-15-6-4-5-7-16(15)21-18/h4-7,13-14H,3,8-12H2,1-2H3
• InChIKey: YGRKUDSEBWPELT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-methyl-3-{[1-(quinoxalin-2-yl)piperidin-4-yl]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-2-methyl-5-{[1-(quinoxalin-2-yl)piperidin-4-yl]methyl}-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-methyl-5-[(1-quinoxalin-2-ylpiperidin-4-yl)methyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7300472
• LogD (pH = 7.4): 2.730928
• Log P: 2.7309394
• 摩尔折射率: 100.2134 cm^3
• 极化性: 39.058624 Å^3
• 极化表面积: 64.93 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: 4
• 质子供体: 0
• Log P: -0.15
• LOG S: -2.95
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4