N-[5-(methylsulfanyl)-1,2,4-thiadiazol-3-yl]-2-[6-oxo-4-(piperidin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide

• ChemBase编号: 536613
• 分子式: C14H18N6O2S2
• 平均质量: 366.46172
• 单一同位素质量: 366.09326585
• SMILES: n1c(nsc1SC)NC(=O)Cn1c(=O)cc(cn1)N1CCCCC1
• Canonical SMILES: CSc1snc(n1)NC(=O)Cn1ncc(cc1=O)N1CCCCC1
• InChI: InChI=1S/C14H18N6O2S2/c1-23-14-17-13(18-24-14)16-11(21)9-20-12(22)7-10(8-15-20)19-5-3-2-4-6-19/h7-8H,2-6,9H2,1H3,(H,16,18,21)
• InChIKey: NWGGHXCKPPPGSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-(methylsulfanyl)-1,2,4-thiadiazol-3-yl]-2-[6-oxo-4-(piperidin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide
• IUPAC传统名: N-[5-(methylsulfanyl)-1,2,4-thiadiazol-3-yl]-2-[6-oxo-4-(piperidin-1-yl)pyridazin-1-yl]acetamide
• 别名: N-[5-(methylthio)-1,2,4-thiadiazol-3-yl]-2-[6-oxo-4-(1-piperidinyl)-1(6H)-pyridazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.106646
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7160286
• LogD (pH = 7.4): 1.7159458
• Log P: 1.7160296
• 摩尔折射率: 98.2556 cm^3
• 极化性: 35.13727 Å^3
• 极化表面积: 90.79 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: 5
• 质子供体: 1
• Log P: 0.84
• LOG S: -2.59
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 5