N-butyl-2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)-N-(thiophen-3-ylmethyl)acetamide

• ChemBase编号: 397925
• 分子式: C15H19N3O3S
• 平均质量: 321.39466
• 单一同位素质量: 321.11471248
• SMILES: n1(CC(=O)N(Cc2cscc2)CCCC)[nH]c(=O)ccc1=O
• Canonical SMILES: CCCCN(C(=O)Cn1[nH]c(=O)ccc1=O)Cc1cscc1
• InChI: InChI=1S/C15H19N3O3S/c1-2-3-7-17(9-12-6-8-22-11-12)15(21)10-18-14(20)5-4-13(19)16-18/h4-6,8,11H,2-3,7,9-10H2,1H3,(H,16,19)
• InChIKey: BVSPDSHOVJXYBE-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-(thiophen-3-ylmethyl)acetamide
• IUPAC传统名: N-butyl-2-(3,6-dioxo-2H-pyridazin-1-yl)-N-(thiophen-3-ylmethyl)acetamide
• 别名: N-butyl-2-(3,6-dioxo-3,6-dihydropyridazin-1(2H)-yl)-N-(3-thienylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 10.558415
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.956919
• LogD (pH = 7.4): 0.9566553
• Log P: 0.95692235
• 摩尔折射率: 84.8403 cm^3
• 极化性: 31.960325 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 2.58
• LOG S: -3.75
• 极化表面积: 75.17 Å^2
• 可自由旋转的化学键: 7