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

• ChemBase编号: 360960
• 分子式: C13H12N4OS
• 平均质量: 272.32558
• 单一同位素质量: 272.07318202
• SMILES: n1c(onc1CSC)c1ccc(c2n[nH]cc2)cc1
• Canonical SMILES: CSCc1noc(n1)c1ccc(cc1)c1n[nH]cc1
• InChI: InChI=1S/C13H12N4OS/c1-19-8-12-15-13(18-17-12)10-4-2-9(3-5-10)11-6-7-14-16-11/h2-7H,8H2,1H3,(H,14,16)
• InChIKey: LHOADYATCNDVOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.749416
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2597666
• LogD (pH = 7.4): 3.2599096
• Log P: 3.2599115
• 摩尔折射率: 87.3319 cm^3
• 极化性: 30.222038 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.31
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 4