4-(5-{3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}-1H-pyrazol-3-yl)phenol

• ChemBase编号: 651317
• 分子式: C13H12N4O2S
• 平均质量: 288.32498
• 单一同位素质量: 288.06809664
• SMILES: c1(c2nc(no2)CSC)cc(n[nH]1)c1ccc(cc1)O
• Canonical SMILES: CSCc1noc(n1)c1[nH]nc(c1)c1ccc(cc1)O
• InChI: InChI=1S/C13H12N4O2S/c1-20-7-12-14-13(19-17-12)11-6-10(15-16-11)8-2-4-9(18)5-3-8/h2-6,18H,7H2,1H3,(H,15,16)
• InChIKey: ULLXCBQTMLDFBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.983657
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.855938
• LogD (pH = 7.4): 2.8450768
• Log P: 2.8560884
• 摩尔折射率: 89.1903 cm^3
• 极化性: 30.824966 Å^3
• 极化表面积: 87.83 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: 5
• 质子供体: 2
• Log P: 1.64
• LOG S: -2.12
• 极化表面积: 87.83 Å^2
• 可自由旋转的化学键: 4