2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)-N-{5-[2-(3-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl}acetamide

• ChemBase编号: 786045
• 分子式: C17H17N5O4S
• 平均质量: 387.41298
• 单一同位素质量: 387.10012505
• SMILES: n1([nH]c(=O)ccc1=O)CC(=O)Nc1sc(nn1)CCOc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)OCCc1nnc(s1)NC(=O)Cn1[nH]c(=O)ccc1=O
• InChI: InChI=1S/C17H17N5O4S/c1-11-3-2-4-12(9-11)26-8-7-15-19-20-17(27-15)18-14(24)10-22-16(25)6-5-13(23)21-22/h2-6,9H,7-8,10H2,1H3,(H,21,23)(H,18,20,24)
• InChIKey: HAYGHWWJRFMBMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.37312
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.7716463
• LogD (pH = 7.4): 0.767584
• Log P: 0.7716992
• 摩尔折射率: 100.8579 cm^3
• 极化性: 36.74255 Å^3
• 极化表面积: 113.52 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: 6
• 质子供体: 2
• Log P: 1.95
• LOG S: -3.69
• 极化表面积: 118.97 Å^2
• 可自由旋转的化学键: 7