4-[5-(5-methyl-1-propyl-1H-pyrazol-4-yl)-1,2,4-oxadiazol-3-yl]pyridine

• ChemBase编号: 491750
• 分子式: C14H15N5O
• 平均质量: 269.3018
• 单一同位素质量: 269.12766013
• SMILES: c1(c2nc(no2)c2ccncc2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)c1onc(n1)c1ccncc1
• InChI: InChI=1S/C14H15N5O/c1-3-8-19-10(2)12(9-16-19)14-17-13(18-20-14)11-4-6-15-7-5-11/h4-7,9H,3,8H2,1-2H3
• InChIKey: JIPWQKQCXVKYQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(5-methyl-1-propyl-1H-pyrazol-4-yl)-1,2,4-oxadiazol-3-yl]pyridine
• IUPAC传统名: 4-[5-(5-methyl-1-propylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]pyridine
• 别名: 4-[5-(5-methyl-1-propyl-1H-pyrazol-4-yl)-1,2,4-oxadiazol-3-yl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.308194
• LogD (pH = 7.4): 2.308789
• Log P: 2.3087966
• 摩尔折射率: 108.3556 cm^3
• 极化性: 29.127373 Å^3
• 极化表面积: 69.63 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: 0
• Log P: 2.78
• LOG S: -3.54
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 4