{3-[5-(3-ethyl-4-methyl-1H-pyrazol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl}methanol

• ChemBase编号: 343242
• 分子式: C15H16N4O2
• 平均质量: 284.31314
• 单一同位素质量: 284.12732577
• SMILES: c1(c2nc(no2)c2cc(CO)ccc2)[nH]nc(c1C)CC
• Canonical SMILES: CCc1n[nH]c(c1C)c1onc(n1)c1cccc(c1)CO
• InChI: InChI=1S/C15H16N4O2/c1-3-12-9(2)13(18-17-12)15-16-14(19-21-15)11-6-4-5-10(7-11)8-20/h4-7,20H,3,8H2,1-2H3,(H,17,18)
• InChIKey: DSSIKUBMTOUPOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.14639
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9716942
• LogD (pH = 7.4): 2.9710026
• Log P: 2.9717593
• 摩尔折射率: 101.8272 cm^3
• 极化性: 30.62877 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: 1.88
• LOG S: -2.88
• 极化表面积: 87.83 Å^2
• 可自由旋转的化学键: 4