2-[(3-methylquinoxalin-2-yl)methyl]-5-(piperidin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 852604
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: n1(c(=O)cc(cn1)N1CCCCC1)Cc1nc2c(nc1C)cccc2
• Canonical SMILES: Cc1nc2ccccc2nc1Cn1ncc(cc1=O)N1CCCCC1
• InChI: InChI=1S/C19H21N5O/c1-14-18(22-17-8-4-3-7-16(17)21-14)13-24-19(25)11-15(12-20-24)23-9-5-2-6-10-23/h3-4,7-8,11-12H,2,5-6,9-10,13H2,1H3
• InChIKey: HIANDJSXFBQJQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7157109
• LogD (pH = 7.4): 1.7158387
• Log P: 1.7158402
• 摩尔折射率: 96.7681 cm^3
• 极化性: 37.60589 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: 1.68
• LOG S: -3.08
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3