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

• ChemBase编号: 834712
• 分子式: C16H16N4O2
• 平均质量: 296.32384
• 单一同位素质量: 296.12732577
• SMILES: n1c(onc1CC1OCCC1)c1cc(c2c[nH]nc2)ccc1
• Canonical SMILES: C1COC(C1)Cc1noc(n1)c1cccc(c1)c1c[nH]nc1
• InChI: InChI=1S/C16H16N4O2/c1-3-11(13-9-17-18-10-13)7-12(4-1)16-19-15(20-22-16)8-14-5-2-6-21-14/h1,3-4,7,9-10,14H,2,5-6,8H2,(H,17,18)
• InChIKey: ADEWAFVUWIBQHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(oxolan-2-ylmethyl)-5-[3-(1H-pyrazol-4-yl)phenyl]-1,2,4-oxadiazole
• IUPAC传统名: 3-(oxolan-2-ylmethyl)-5-[3-(1H-pyrazol-4-yl)phenyl]-1,2,4-oxadiazole
• 别名: 5-[3-(1H-pyrazol-4-yl)phenyl]-3-(tetrahydro-2-furanylmethyl)-1,2,4-oxadiazole

理论计算性质

JChem

• Acid pKa: 14.549487
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.717985
• LogD (pH = 7.4): 2.718067
• Log P: 2.718068
• 摩尔折射率: 93.5877 cm^3
• 极化性: 32.56182 Å^3
• 极化表面积: 76.83 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: 1
• Log P: 1.82
• LOG S: -2.92
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 4