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

• ChemBase编号: 665805
• 分子式: C11H9N5O
• 平均质量: 227.22206
• 单一同位素质量: 227.08070993
• SMILES: n1c(onc1C)c1cnc(c2n[nH]cc2)cc1
• Canonical SMILES: Cc1noc(n1)c1ccc(nc1)c1n[nH]cc1
• InChI: InChI=1S/C11H9N5O/c1-7-14-11(17-16-7)8-2-3-9(12-6-8)10-4-5-13-15-10/h2-6H,1H3,(H,13,15)
• InChIKey: SJMGZLVHIRANAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.86778
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8615133
• LogD (pH = 7.4): 1.8615322
• Log P: 1.8615326
• 摩尔折射率: 72.3228 cm^3
• 极化性: 24.351675 Å^3
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.01
• LOG S: -1.73
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 2