5-(dimethylamino)-2-[(3-methylquinoxalin-2-yl)methyl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 406366
• 分子式: C16H17N5O
• 平均质量: 295.33908
• 单一同位素质量: 295.14331019
• SMILES: n1(c(=O)cc(cn1)N(C)C)Cc1nc2c(nc1C)cccc2
• Canonical SMILES: Cc1nc2ccccc2nc1Cn1ncc(cc1=O)N(C)C
• InChI: InChI=1S/C16H17N5O/c1-11-15(19-14-7-5-4-6-13(14)18-11)10-21-16(22)8-12(9-17-21)20(2)3/h4-9H,10H2,1-3H3
• InChIKey: FFVGMMJTPBCGGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.86534476
• LogD (pH = 7.4): 0.8654725
• Log P: 0.86547416
• 摩尔折射率: 84.6261 cm^3
• 极化性: 32.807457 Å^3
• 极化表面积: 61.69 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: 0
• Log P: 0.91
• LOG S: -2.13
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3