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

• ChemBase编号: 554629
• 分子式: C14H14N4O
• 平均质量: 254.28716
• 单一同位素质量: 254.11676109
• SMILES: n1c(onc1CC)c1cc(Cn2nccc2)ccc1
• Canonical SMILES: CCc1noc(n1)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C14H14N4O/c1-2-13-16-14(19-17-13)12-6-3-5-11(9-12)10-18-8-4-7-15-18/h3-9H,2,10H2,1H3
• InChIKey: KNVJYNUCUGHTQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-5-[3-(1H-pyrazol-1-ylmethyl)phenyl]-1,2,4-oxadiazole
• IUPAC传统名: 3-ethyl-5-[3-(pyrazol-1-ylmethyl)phenyl]-1,2,4-oxadiazole
• 别名: 3-ethyl-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): 3.0743935
• LogD (pH = 7.4): 3.0745153
• Log P: 3.074517
• 摩尔折射率: 94.543 cm^3
• 极化性: 27.477798 Å^3
• 极化表面积: 56.74 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: 0
• Log P: 2.05
• LOG S: -2.81
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 4