2-{4-[benzyl(methyl)amino]-6-oxo-1,6-dihydropyridazin-1-yl}-N-(5-chloropyridin-2-yl)acetamide

• ChemBase编号: 834679
• 分子式: C19H18ClN5O2
• 平均质量: 383.83152
• 单一同位素质量: 383.11490252
• SMILES: n1(c(=O)cc(cn1)N(Cc1ccccc1)C)CC(=O)Nc1ncc(Cl)cc1
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N(Cc1ccccc1)C)Nc1ccc(cn1)Cl
• InChI: InChI=1S/C19H18ClN5O2/c1-24(12-14-5-3-2-4-6-14)16-9-19(27)25(22-11-16)13-18(26)23-17-8-7-15(20)10-21-17/h2-11H,12-13H2,1H3,(H,21,23,26)
• InChIKey: LEZNDNSYHXWIAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[benzyl(methyl)amino]-6-oxo-1,6-dihydropyridazin-1-yl}-N-(5-chloropyridin-2-yl)acetamide
• IUPAC传统名: 2-{4-[benzyl(methyl)amino]-6-oxopyridazin-1-yl}-N-(5-chloropyridin-2-yl)acetamide
• 别名: 2-[4-[benzyl(methyl)amino]-6-oxo-1(6H)-pyridazinyl]-N-(5-chloro-2-pyridinyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.331142
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2197516
• LogD (pH = 7.4): 2.2198625
• Log P: 2.2199144
• 摩尔折射率: 106.4877 cm^3
• 极化性: 38.9666 Å^3
• 极化表面积: 77.9 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: 4
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.57
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6