2-(2-aminoethyl)-6-phenyl-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 306977
• 分子式: C12H15N3O
• 平均质量: 217.267
• 单一同位素质量: 217.12151212
• SMILES: N1=C(CCC(=O)N1CCN)c1ccccc1
• Canonical SMILES: NCCN1N=C(CCC1=O)c1ccccc1
• InChI: InChI=1S/C12H15N3O/c13-8-9-15-12(16)7-6-11(14-15)10-4-2-1-3-5-10/h1-5H,6-9,13H2
• InChIKey: KLEGVPXZZHEWMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-aminoethyl)-6-phenyl-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 2-(2-aminoethyl)-6-phenyl-4,5-dihydropyridazin-3-one
• 别名: 2-(2-aminoethyl)-6-phenyl-4,5-dihydropyridazin-3(2H)-one

登记号

• MDL号: MFCD08691463

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.498885
• LogD (pH = 7.4): -1.2547742
• Log P: 0.4290062
• 摩尔折射率: 62.4799 cm^3
• 极化性: 24.096746 Å^3
• 极化表面积: 58.69 Å^2