2-(2-hydroxyethyl)-5-[methyl(2-phenylethyl)amino]-2,3-dihydropyridazin-3-one

• ChemBase编号: 516255
• 分子式: C15H19N3O2
• 平均质量: 273.33026
• 单一同位素质量: 273.14772686
• SMILES: c1c(=O)n(ncc1N(CCc1ccccc1)C)CCO
• Canonical SMILES: OCCn1ncc(cc1=O)N(CCc1ccccc1)C
• InChI: InChI=1S/C15H19N3O2/c1-17(8-7-13-5-3-2-4-6-13)14-11-15(20)18(9-10-19)16-12-14/h2-6,11-12,19H,7-10H2,1H3
• InChIKey: JMKAYQHDHACOPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-5-[methyl(2-phenylethyl)amino]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-(2-hydroxyethyl)-5-[methyl(2-phenylethyl)amino]pyridazin-3-one
• 别名: 2-(2-hydroxyethyl)-5-[methyl(2-phenylethyl)amino]-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 15.50506
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9253576
• LogD (pH = 7.4): 0.9253587
• Log P: 0.9253587
• 摩尔折射率: 80.2117 cm^3
• 极化性: 29.547697 Å^3
• 极化表面积: 56.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.21
• LOG S: -2.23
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6