2-(dimethyl-1,3-thiazol-4-yl)-N-[2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)ethyl]acetamide

• ChemBase编号: 317513
• 分子式: C13H16N4O3S
• 平均质量: 308.35614
• 单一同位素质量: 308.09431139
• SMILES: c1(nc(sc1C)C)CC(=O)NCCn1[nH]c(=O)ccc1=O
• Canonical SMILES: O=C(Cc1nc(sc1C)C)NCCn1[nH]c(=O)ccc1=O
• InChI: InChI=1S/C13H16N4O3S/c1-8-10(15-9(2)21-8)7-12(19)14-5-6-17-13(20)4-3-11(18)16-17/h3-4H,5-7H2,1-2H3,(H,14,19)(H,16,18)
• InChIKey: WYSHXWRLUVCBRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-4-yl)-N-[2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)ethyl]acetamide
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-4-yl)-N-[2-(3,6-dioxo-2H-pyridazin-1-yl)ethyl]acetamide
• 别名: 2-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[2-(3,6-dioxo-3,6-dihydropyridazin-1(2H)-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 10.198382
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.32567382
• LogD (pH = 7.4): -0.32119036
• Log P: -0.32051328
• 摩尔折射率: 77.997 cm^3
• 极化性: 29.156055 Å^3
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.17
• LOG S: -1.76
• 极化表面积: 96.85 Å^2
• 可自由旋转的化学键: 5