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

• ChemBase编号: 723268
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: n1(c(=O)cc(cn1)N(C)C)CC(=O)NC(c1ccc(n2ncnc2)cc1)C
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N(C)C)NC(c1ccc(cc1)n1cncn1)C
• InChI: InChI=1S/C18H21N7O2/c1-13(14-4-6-15(7-5-14)25-12-19-11-21-25)22-17(26)10-24-18(27)8-16(9-20-24)23(2)3/h4-9,11-13H,10H2,1-3H3,(H,22,26)
• InChIKey: JKDWJOCBQKAJIN-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-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}acetamide
• IUPAC传统名: 2-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-{1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl}acetamide
• 别名: 2-[4-(dimethylamino)-6-oxo-1(6H)-pyridazinyl]-N-{1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.894168
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.0372921
• LogD (pH = 7.4): 0.03738882
• Log P: 0.03739018
• 摩尔折射率: 103.9225 cm^3
• 极化性: 38.26308 Å^3
• 极化表面积: 95.72 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: 5
• 质子供体: 1
• Log P: -0.43
• LOG S: -2.82
• 极化表面积: 97.94 Å^2
• 可自由旋转的化学键: 6