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

• ChemBase编号: 447454
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: n1(ncc(cc1=O)N(CCc1ccccc1)C)C(C(=O)N)C
• Canonical SMILES: NC(=O)C(n1ncc(cc1=O)N(CCc1ccccc1)C)C
• InChI: InChI=1S/C16H20N4O2/c1-12(16(17)22)20-15(21)10-14(11-18-20)19(2)9-8-13-6-4-3-5-7-13/h3-7,10-12H,8-9H2,1-2H3,(H2,17,22)
• InChIKey: WCHIXSCROAEBLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.845229
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.85526544
• LogD (pH = 7.4): 0.8552657
• Log P: 0.8552657
• 摩尔折射率: 86.3201 cm^3
• 极化性: 31.984436 Å^3
• 极化表面积: 79.0 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: 0.87
• LOG S: -2.13
• 极化表面积: 81.22 Å^2
• 可自由旋转的化学键: 6