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

• ChemBase编号: 754916
• 分子式: C14H19N7O2S2
• 平均质量: 381.47636
• 单一同位素质量: 381.10416488
• SMILES: c1(sc(nn1)SCC)NC(=O)CN1CCN(c2cc(=O)[nH]nc2)CC1
• Canonical SMILES: CCSc1nnc(s1)NC(=O)CN1CCN(CC1)c1cn[nH]c(=O)c1
• InChI: InChI=1S/C14H19N7O2S2/c1-2-24-14-19-18-13(25-14)16-12(23)9-20-3-5-21(6-4-20)10-7-11(22)17-15-8-10/h7-8H,2-6,9H2,1H3,(H,17,22)(H,16,18,23)
• InChIKey: PAXVONBDXHMAJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-[4-(6-oxo-1,6-dihydropyridazin-4-yl)piperazin-1-yl]acetamide
• IUPAC传统名: N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-[4-(6-oxo-1H-pyridazin-4-yl)piperazin-1-yl]acetamide
• 别名: N-[5-(ethylthio)-1,3,4-thiadiazol-2-yl]-2-[4-(6-oxo-1,6-dihydropyridazin-4-yl)piperazin-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 10.009405
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.014600053
• LogD (pH = 7.4): 0.1596408
• Log P: 0.16284835
• 摩尔折射率: 101.9016 cm^3
• 极化性: 36.667843 Å^3
• 极化表面积: 102.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.13
• LOG S: -3.18
• 极化表面积: 107.11 Å^2
• 可自由旋转的化学键: 6