4-{5-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrazol-3-yl}pyridine

• ChemBase编号: 701847
• 分子式: C14H13N5O2
• 平均质量: 283.28532
• 单一同位素质量: 283.10692468
• SMILES: n1c(c2cc(n[nH]2)c2ccncc2)onc1C1COCC1
• Canonical SMILES: C1OCC(C1)c1noc(n1)c1[nH]nc(c1)c1ccncc1
• InChI: InChI=1S/C14H13N5O2/c1-4-15-5-2-9(1)11-7-12(18-17-11)14-16-13(19-21-14)10-3-6-20-8-10/h1-2,4-5,7,10H,3,6,8H2,(H,17,18)
• InChIKey: IVPALOSDDAYMTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrazol-3-yl}pyridine
• IUPAC传统名: 4-{5-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrazol-3-yl}pyridine
• 别名: 4-{5-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrazol-3-yl}pyridine

理论计算性质

JChem

• Acid pKa: 9.055059
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3708674
• LogD (pH = 7.4): 1.3706495
• Log P: 1.3799995
• 摩尔折射率: 86.568 cm^3
• 极化性: 29.837435 Å^3
• 极化表面积: 89.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.15
• LOG S: -2.7
• 极化表面积: 89.72 Å^2
• 可自由旋转的化学键: 3