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

• ChemBase编号: 437770
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: n1(c(n[nH]c1=O)CC1CCN(Cc2nc3c(nc2C)cccc3)CC1)CC
• Canonical SMILES: CCn1c(n[nH]c1=O)CC1CCN(CC1)Cc1nc2ccccc2nc1C
• InChI: InChI=1S/C20H26N6O/c1-3-26-19(23-24-20(26)27)12-15-8-10-25(11-9-15)13-18-14(2)21-16-6-4-5-7-17(16)22-18/h4-7,15H,3,8-13H2,1-2H3,(H,24,27)
• InChIKey: ZZJRKINGGXZWPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.51879
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.42397422
• LogD (pH = 7.4): 1.3279489
• Log P: 1.9590006
• 摩尔折射率: 103.1866 cm^3
• 极化性: 41.21474 Å^3
• 极化表面积: 73.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.63
• LOG S: -4.12
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5