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

• ChemBase编号: 778100
• 分子式: C15H19N5O
• 平均质量: 285.34426
• 单一同位素质量: 285.15896025
• SMILES: c1c(=O)n(ncc1N1CCNCC1)Cc1c(cncc1)C
• Canonical SMILES: Cc1cnccc1Cn1ncc(cc1=O)N1CCNCC1
• InChI: InChI=1S/C15H19N5O/c1-12-9-17-3-2-13(12)11-20-15(21)8-14(10-18-20)19-6-4-16-5-7-19/h2-3,8-10,16H,4-7,11H2,1H3
• InChIKey: CJWOZVIXTUSDBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2130089
• LogD (pH = 7.4): -1.4532746
• Log P: 0.08662014
• 摩尔折射率: 82.8041 cm^3
• 极化性: 30.667097 Å^3
• 极化表面积: 60.83 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: 1
• Log P: -0.06
• LOG S: -1.24
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 3