5-(dimethylamino)-2-[(4-methoxypyridin-2-yl)methyl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 462044
• 分子式: C13H16N4O2
• 平均质量: 260.29174
• 单一同位素质量: 260.12732577
• SMILES: n1(c(=O)cc(cn1)N(C)C)Cc1nccc(c1)OC
• Canonical SMILES: COc1ccnc(c1)Cn1ncc(cc1=O)N(C)C
• InChI: InChI=1S/C13H16N4O2/c1-16(2)11-7-13(18)17(15-8-11)9-10-6-12(19-3)4-5-14-10/h4-8H,9H2,1-3H3
• InChIKey: CFLLNYYEOVMPDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(dimethylamino)-2-[(4-methoxypyridin-2-yl)methyl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(dimethylamino)-2-[(4-methoxypyridin-2-yl)methyl]pyridazin-3-one
• 别名: 5-(dimethylamino)-2-[(4-methoxypyridin-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): -0.24848725
• LogD (pH = 7.4): 0.027803294
• Log P: 0.03292773
• 摩尔折射率: 72.9485 cm^3
• 极化性: 26.954645 Å^3
• 极化表面积: 58.03 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: 4
• 质子供体: 0
• Log P: 0.15
• LOG S: -2.54
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4