N-cyclopropyl-2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]-N-(3-phenylprop-2-yn-1-yl)acetamide

• ChemBase编号: 482377
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: n1(c(=O)cc(cn1)N(C)C)CC(=O)N(C1CC1)CC#Cc1ccccc1
• Canonical SMILES: O=C(N(C1CC1)CC#Cc1ccccc1)Cn1ncc(cc1=O)N(C)C
• InChI: InChI=1S/C20H22N4O2/c1-22(2)18-13-19(25)24(21-14-18)15-20(26)23(17-10-11-17)12-6-9-16-7-4-3-5-8-16/h3-5,7-8,13-14,17H,10-12,15H2,1-2H3
• InChIKey: GPGJLYGSPKSDOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]-N-(3-phenylprop-2-yn-1-yl)acetamide
• IUPAC传统名: N-cyclopropyl-2-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-(3-phenylprop-2-yn-1-yl)acetamide
• 别名: N-cyclopropyl-2-[4-(dimethylamino)-6-oxo-1(6H)-pyridazinyl]-N-(3-phenyl-2-propyn-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.461885
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3846008
• LogD (pH = 7.4): 1.3846009
• Log P: 1.3846009
• 摩尔折射率: 99.7077 cm^3
• 极化性: 37.58863 Å^3
• 极化表面积: 56.22 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: 3
• 质子供体: 0
• Log P: 0.02
• LOG S: -3.08
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 7