N-butyl-2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)-N-(3-phenylprop-2-yn-1-yl)acetamide

• ChemBase编号: 819735
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: n1(CC(=O)N(CC#Cc2ccccc2)CCCC)[nH]c(=O)ccc1=O
• Canonical SMILES: CCCCN(C(=O)Cn1[nH]c(=O)ccc1=O)CC#Cc1ccccc1
• InChI: InChI=1S/C19H21N3O3/c1-2-3-13-21(14-7-10-16-8-5-4-6-9-16)19(25)15-22-18(24)12-11-17(23)20-22/h4-6,8-9,11-12H,2-3,13-15H2,1H3,(H,20,23)
• InChIKey: KKOYBLPVJWNPAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)-N-(3-phenylprop-2-yn-1-yl)acetamide
• IUPAC传统名: N-butyl-2-(3,6-dioxo-2H-pyridazin-1-yl)-N-(3-phenylprop-2-yn-1-yl)acetamide
• 别名: N-butyl-2-(3,6-dioxo-3,6-dihydropyridazin-1(2H)-yl)-N-(3-phenylprop-2-yn-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.396412
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6503196
• LogD (pH = 7.4): 1.6499367
• Log P: 1.6503245
• 摩尔折射率: 93.3664 cm^3
• 极化性: 35.82906 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.19
• 极化表面积: 75.17 Å^2
• 可自由旋转的化学键: 8