2-methyl-5-{4-[(3-methylquinoxalin-2-yl)methyl]piperazin-1-yl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 541949
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1c(=O)n(ncc1N1CCN(Cc2nc3c(nc2C)cccc3)CC1)C
• Canonical SMILES: Cc1nc2ccccc2nc1CN1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C19H22N6O/c1-14-18(22-17-6-4-3-5-16(17)21-14)13-24-7-9-25(10-8-24)15-11-19(26)23(2)20-12-15/h3-6,11-12H,7-10,13H2,1-2H3
• InChIKey: MSJJLLRHVARQED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{4-[(3-methylquinoxalin-2-yl)methyl]piperazin-1-yl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-methyl-5-{4-[(3-methylquinoxalin-2-yl)methyl]piperazin-1-yl}pyridazin-3-one
• 别名: 2-methyl-5-{4-[(3-methylquinoxalin-2-yl)methyl]piperazin-1-yl}pyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.6569348
• LogD (pH = 7.4): 0.6039635
• Log P: 0.71259373
• 摩尔折射率: 100.6762 cm^3
• 极化性: 39.131783 Å^3
• 极化表面积: 64.93 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: 5
• 质子供体: 0
• Log P: 0.66
• LOG S: -2.32
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3