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

• ChemBase编号: 513438
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n1(c(=O)cc(cn1)N(C)C)CC(=O)NC(Cn1nccc1)c1ccccc1
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N(C)C)NC(c1ccccc1)Cn1cccn1
• InChI: InChI=1S/C19H22N6O2/c1-23(2)16-11-19(27)25(21-12-16)14-18(26)22-17(13-24-10-6-9-20-24)15-7-4-3-5-8-15/h3-12,17H,13-14H2,1-2H3,(H,22,26)
• InChIKey: YLGANTZYODRVQX-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-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]acetamide
• IUPAC传统名: 2-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-[1-phenyl-2-(pyrazol-1-yl)ethyl]acetamide
• 别名: 2-[4-(dimethylamino)-6-oxo-1(6H)-pyridazinyl]-N-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.079775
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5107333
• LogD (pH = 7.4): 0.5108618
• Log P: 0.5108643
• 摩尔折射率: 114.6305 cm^3
• 极化性: 38.469036 Å^3
• 极化表面积: 82.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.05
• LOG S: -3.14
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 7