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

• ChemBase编号: 704477
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: n1(c(=O)cc(cn1)N1CCCC1)CC(=O)Nc1ccc(n2nccc2)cc1
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N1CCCC1)Nc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C19H20N6O2/c26-18(22-15-4-6-16(7-5-15)24-11-3-8-20-24)14-25-19(27)12-17(13-21-25)23-9-1-2-10-23/h3-8,11-13H,1-2,9-10,14H2,(H,22,26)
• InChIKey: LOTNOPZNQCFNPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]-N-[4-(1H-pyrazol-1-yl)phenyl]acetamide
• IUPAC传统名: 2-[6-oxo-4-(pyrrolidin-1-yl)pyridazin-1-yl]-N-[4-(pyrazol-1-yl)phenyl]acetamide
• 别名: 2-[6-oxo-4-(1-pyrrolidinyl)-1(6H)-pyridazinyl]-N-[4-(1H-pyrazol-1-yl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.707917
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.00617
• LogD (pH = 7.4): 1.0062056
• Log P: 1.0062276
• 摩尔折射率: 104.8164 cm^3
• 极化性: 38.39784 Å^3
• 极化表面积: 82.83 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: 4
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.69
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 5