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

• ChemBase编号: 461042
• 分子式: C17H13N5O2
• 平均质量: 319.31742
• 单一同位素质量: 319.10692468
• SMILES: n1c(noc1c1c(n[nH]c1)C)c1c(Oc2ccccc2)nccc1
• Canonical SMILES: Cc1n[nH]cc1c1onc(n1)c1cccnc1Oc1ccccc1
• InChI: InChI=1S/C17H13N5O2/c1-11-14(10-19-21-11)17-20-15(22-24-17)13-8-5-9-18-16(13)23-12-6-3-2-4-7-12/h2-10H,1H3,(H,19,21)
• InChIKey: JOTGIGSUKDIYTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.838238
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5558686
• LogD (pH = 7.4): 3.540865
• Log P: 3.5562863
• 摩尔折射率: 109.8631 cm^3
• 极化性: 34.023273 Å^3
• 极化表面积: 89.72 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: 6
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.31
• 极化表面积: 89.72 Å^2
• 可自由旋转的化学键: 4