2-{[5-(4-chloro-1-methyl-1H-pyrazol-3-yl)-4,5-dihydro-1,3,4-thiadiazol-2-yl]sulfanyl}-N-(2,6-dichloropyridin-3-yl)acetamide

• ChemBase编号: 86745
• 分子式: C13H11Cl3N6OS2
• 平均质量: 437.75504
• 单一同位素质量: 435.95013404
• SMILES: S1C(c2nn(C)cc2Cl)NN=C1SCC(=O)Nc1ccc(nc1Cl)Cl
• Canonical SMILES: O=C(Nc1ccc(nc1Cl)Cl)CSC1=NNC(S1)c1nn(cc1Cl)C
• InChI: InChI=1S/C13H11Cl3N6OS2/c1-22-4-6(14)10(21-22)12-19-20-13(25-12)24-5-9(23)17-7-2-3-8(15)18-11(7)16/h2-4,12,19H,5H2,1H3,(H,17,23)
• InChIKey: WPFCMNPKQAROHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[5-(4-chloro-1-methyl-1H-pyrazol-3-yl)-4,5-dihydro-1,3,4-thiadiazol-2-yl]sulfanyl}-N-(2,6-dichloropyridin-3-yl)acetamide
• IUPAC传统名: 2-{[5-(4-chloro-1-methylpyrazol-3-yl)-4,5-dihydro-1,3,4-thiadiazol-2-yl]sulfanyl}-N-(2,6-dichloropyridin-3-yl)acetamide
• 别名: N1-(2,6-dichloro-3-pyridyl)-2-{[5-(4-chloro-1-methyl-1H-pyrazol-3-yl)-4,5-dihydro-1,3,4-thiadiazol-2-yl]thio}acetamide

登记号

• MDL号: MFCD00274981
• PubChem SID: 162073861
• PubChem CID: 2800105

理论计算性质

• Acid pKa: 11.564244
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.7790306
• LogD (pH = 7.4): 3.779008
• Log P: 3.7790363
• 摩尔折射率: 127.4646 cm^3
• 极化性: 39.761868 Å^3
• 极化表面积: 84.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true