2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]-N-[2-(1H-pyrrol-1-yl)phenyl]acetamide

• ChemBase编号: 819759
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: n1(c(=O)cc(cn1)N(C)C)CC(=O)Nc1c(n2cccc2)cccc1
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N(C)C)Nc1ccccc1n1cccc1
• InChI: InChI=1S/C18H19N5O2/c1-21(2)14-11-18(25)23(19-12-14)13-17(24)20-15-7-3-4-8-16(15)22-9-5-6-10-22/h3-12H,13H2,1-2H3,(H,20,24)
• InChIKey: USTJPZZLZTWFNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]-N-[2-(1H-pyrrol-1-yl)phenyl]acetamide
• IUPAC传统名: 2-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-[2-(pyrrol-1-yl)phenyl]acetamide
• 别名: 2-[4-(dimethylamino)-6-oxo-1(6H)-pyridazinyl]-N-[2-(1H-pyrrol-1-yl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.646075
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4761297
• LogD (pH = 7.4): 1.4761057
• Log P: 1.4761302
• 摩尔折射率: 108.6661 cm^3
• 极化性: 36.341793 Å^3
• 极化表面积: 69.94 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: 1.14
• LOG S: -2.64
• 极化表面积: 72.16 Å^2
• 可自由旋转的化学键: 5