3-{1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-5-yl}-1-methyl-1,2-dihydroquinoxalin-2-one

• ChemBase编号: 645703
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c1(c2nc(nn2CC)CC2CCN(CC2)C)c(=O)n(c2c(n1)cccc2)C
• Canonical SMILES: CCn1nc(nc1c1nc2ccccc2n(c1=O)C)CC1CCN(CC1)C
• InChI: InChI=1S/C20H26N6O/c1-4-26-19(22-17(23-26)13-14-9-11-24(2)12-10-14)18-20(27)25(3)16-8-6-5-7-15(16)21-18/h5-8,14H,4,9-13H2,1-3H3
• InChIKey: JNHSKFJOOAQNKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1298372
• LogD (pH = 7.4): 0.5598499
• Log P: 2.0796502
• 摩尔折射率: 119.5656 cm^3
• 极化性: 39.754925 Å^3
• 极化表面积: 66.62 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: 2.01
• LOG S: -3.59
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4