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

• ChemBase编号: 615686
• 分子式: C14H14N4OS
• 平均质量: 286.35216
• 单一同位素质量: 286.08883209
• SMILES: n1c(onc1CSC)c1cc(Cn2nccc2)ccc1
• Canonical SMILES: CSCc1noc(n1)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C14H14N4OS/c1-20-10-13-16-14(19-17-13)12-5-2-4-11(8-12)9-18-7-3-6-15-18/h2-8H,9-10H2,1H3
• InChIKey: NUECWJIWNWLUOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9771488
• LogD (pH = 7.4): 2.9772704
• Log P: 2.9772718
• 摩尔折射率: 102.3963 cm^3
• 极化性: 30.620298 Å^3
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.17
• LOG S: -3.14
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 5