N-[1-(4-methylphenyl)ethyl]-2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide

• ChemBase编号: 435274
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: n1(c(=O)cc(cn1)N1CCCC1)CC(=O)NC(c1ccc(cc1)C)C
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N1CCCC1)NC(c1ccc(cc1)C)C
• InChI: InChI=1S/C19H24N4O2/c1-14-5-7-16(8-6-14)15(2)21-18(24)13-23-19(25)11-17(12-20-23)22-9-3-4-10-22/h5-8,11-12,15H,3-4,9-10,13H2,1-2H3,(H,21,24)
• InChIKey: ZJDMYMKCIRCJAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-methylphenyl)ethyl]-2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide
• IUPAC传统名: N-[1-(4-methylphenyl)ethyl]-2-[6-oxo-4-(pyrrolidin-1-yl)pyridazin-1-yl]acetamide
• 别名: N-[1-(4-methylphenyl)ethyl]-2-(6-oxo-4-pyrrolidin-1-ylpyridazin-1(6H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.301669
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.55731
• LogD (pH = 7.4): 1.5573101
• Log P: 1.5573102
• 摩尔折射率: 98.9689 cm^3
• 极化性: 36.773052 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.36
• LOG S: -2.84
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5