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

• ChemBase编号: 568299
• 分子式: C13H16N4O3S2
• 平均质量: 340.42114
• 单一同位素质量: 340.06638239
• SMILES: n1([nH]c(=O)ccc1=O)CCNC(=O)Cc1nc(sc1)SCC
• Canonical SMILES: CCSc1nc(cs1)CC(=O)NCCn1[nH]c(=O)ccc1=O
• InChI: InChI=1S/C13H16N4O3S2/c1-2-21-13-15-9(8-22-13)7-11(19)14-5-6-17-12(20)4-3-10(18)16-17/h3-4,8H,2,5-7H2,1H3,(H,14,19)(H,16,18)
• InChIKey: RFVPSKVBPRDDCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.829981
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4760232
• LogD (pH = 7.4): 0.47463146
• Log P: 0.47605833
• 摩尔折射率: 85.53 cm^3
• 极化性: 32.385426 Å^3
• 极化表面积: 91.4 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: 4
• 质子供体: 2
• Log P: 1.12
• LOG S: -2.64
• 极化表面积: 96.85 Å^2
• 可自由旋转的化学键: 7