3-(naphthalen-1-ylmethyl)-5-(1H-pyrazol-4-yl)-1,2,4-oxadiazole

• ChemBase编号: 641270
• 分子式: C16H12N4O
• 平均质量: 276.29268
• 单一同位素质量: 276.10111102
• SMILES: n1c(c2c[nH]nc2)onc1Cc1c2c(ccc1)cccc2
• Canonical SMILES: n1[nH]cc(c1)c1onc(n1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C16H12N4O/c1-2-7-14-11(4-1)5-3-6-12(14)8-15-19-16(21-20-15)13-9-17-18-10-13/h1-7,9-10H,8H2,(H,17,18)
• InChIKey: SISXZPMGDNIDSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(naphthalen-1-ylmethyl)-5-(1H-pyrazol-4-yl)-1,2,4-oxadiazole
• IUPAC传统名: 3-(naphthalen-1-ylmethyl)-5-(1H-pyrazol-4-yl)-1,2,4-oxadiazole
• 别名: 3-(1-naphthylmethyl)-5-(1H-pyrazol-4-yl)-1,2,4-oxadiazole

理论计算性质

JChem

• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 9.149181
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4709895
• LogD (pH = 7.4): 3.4635012
• Log P: 3.4711065
• 摩尔折射率: 91.2596 cm^3
• 极化性: 31.411804 Å^3

Provided by Chembridge

• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 2.91
• LOG S: -3.69