5-(dimethylamino)-2-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 458267
• 分子式: C12H17N5O
• 平均质量: 247.29628
• 单一同位素质量: 247.14331019
• SMILES: c1c(=O)n(ncc1N(C)C)CCc1cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)CCn1ncc(cc1=O)N(C)C
• InChI: InChI=1S/C12H17N5O/c1-15(2)11-6-12(18)17(14-8-11)5-4-10-7-13-16(3)9-10/h6-9H,4-5H2,1-3H3
• InChIKey: GUJCLYFSBFAPPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(dimethylamino)-2-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(dimethylamino)-2-[2-(1-methylpyrazol-4-yl)ethyl]pyridazin-3-one
• 别名: 5-(dimethylamino)-2-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]pyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.043218125
• LogD (pH = 7.4): 0.0433195
• Log P: 0.043320794
• 摩尔折射率: 82.8228 cm^3
• 极化性: 25.749554 Å^3
• 极化表面积: 53.73 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: 3
• 质子供体: 0
• Log P: -0.27
• LOG S: -2.08
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 4