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

• ChemBase编号: 722907
• 分子式: C20H18N4O2
• 平均质量: 346.38252
• 单一同位素质量: 346.14297584
• SMILES: n1c(noc1C)c1cc(c2cc(c3nn(cc3)CCO)ccc2)ccc1
• Canonical SMILES: OCCn1ccc(n1)c1cccc(c1)c1cccc(c1)c1noc(n1)C
• InChI: InChI=1S/C20H18N4O2/c1-14-21-20(23-26-14)18-7-3-5-16(13-18)15-4-2-6-17(12-15)19-8-9-24(22-19)10-11-25/h2-9,12-13,25H,10-11H2,1H3
• InChIKey: DJJOYVNHFZAZSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{3-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl}-1H-pyrazol-1-yl)ethan-1-ol
• IUPAC传统名: 2-(3-{3-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl}pyrazol-1-yl)ethanol
• 别名: 2-{3-[3'-(5-methyl-1,2,4-oxadiazol-3-yl)-3-biphenylyl]-1H-pyrazol-1-yl}ethanol

理论计算性质

JChem

• Acid pKa: 15.399379
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7086737
• LogD (pH = 7.4): 3.7087815
• Log P: 3.708783
• 摩尔折射率: 121.622 cm^3
• 极化性: 40.4436 Å^3
• 极化表面积: 76.97 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: 5
• 质子供体: 1
• Log P: 3.27
• LOG S: -4.52
• 极化表面积: 76.97 Å^2
• 可自由旋转的化学键: 5