N-ethyl-2-{4-[methyl(2-phenylethyl)amino]-6-oxo-1,6-dihydropyridazin-1-yl}acetamide

• ChemBase编号: 419235
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: n1(c(=O)cc(cn1)N(CCc1ccccc1)C)CC(=O)NCC
• Canonical SMILES: CCNC(=O)Cn1ncc(cc1=O)N(CCc1ccccc1)C
• InChI: InChI=1S/C17H22N4O2/c1-3-18-16(22)13-21-17(23)11-15(12-19-21)20(2)10-9-14-7-5-4-6-8-14/h4-8,11-12H,3,9-10,13H2,1-2H3,(H,18,22)
• InChIKey: OHHUYBNNPBAWIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-{4-[methyl(2-phenylethyl)amino]-6-oxo-1,6-dihydropyridazin-1-yl}acetamide
• IUPAC传统名: N-ethyl-2-{4-[methyl(2-phenylethyl)amino]-6-oxopyridazin-1-yl}acetamide
• 别名: N-ethyl-2-[4-[methyl(2-phenylethyl)amino]-6-oxo-1(6H)-pyridazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.277966
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8669851
• LogD (pH = 7.4): 0.86698544
• Log P: 0.86698544
• 摩尔折射率: 91.4715 cm^3
• 极化性: 33.822983 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.24
• LOG S: -2.55
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7