5-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-5-yl]-3-[(methylsulfanyl)methyl]-1,2,4-oxadiazole

• ChemBase编号: 472854
• 分子式: C12H13N5OS
• 平均质量: 275.32952
• 单一同位素质量: 275.08408106
• SMILES: c1(c2nc(no2)CSC)cc(n[nH]1)c1n(ccc1)C
• Canonical SMILES: CSCc1noc(n1)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C12H13N5OS/c1-17-5-3-4-10(17)8-6-9(15-14-8)12-13-11(7-19-2)16-18-12/h3-6H,7H2,1-2H3,(H,14,15)
• InChIKey: AIVBTFIDZHYMPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-5-yl]-3-[(methylsulfanyl)methyl]-1,2,4-oxadiazole
• IUPAC传统名: 5-[5-(1-methylpyrrol-2-yl)-2H-pyrazol-3-yl]-3-[(methylsulfanyl)methyl]-1,2,4-oxadiazole
• 别名: 5-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-5-yl]-3-[(methylthio)methyl]-1,2,4-oxadiazole

理论计算性质

JChem

• 摩尔折射率: 86.7424 cm^3
• 极化性: 29.68749 Å^3
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.084086
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2705395
• LogD (pH = 7.4): 2.2620103
• Log P: 2.2706547

Provided by Chembridge

• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 1.55
• LOG S: -2.52