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

• ChemBase编号: 466593
• 分子式: C17H13N5O2
• 平均质量: 319.31742
• 单一同位素质量: 319.10692468
• SMILES: n1c(c2cc(n[nH]2)c2cc(OC)ccc2)onc1c1ccncc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)c1onc(n1)c1ccncc1
• InChI: InChI=1S/C17H13N5O2/c1-23-13-4-2-3-12(9-13)14-10-15(21-20-14)17-19-16(22-24-17)11-5-7-18-8-6-11/h2-10H,1H3,(H,20,21)
• InChIKey: WKQOCLKJYPZNCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.068755
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.996633
• LogD (pH = 7.4): 2.988344
• Log P: 2.9973025
• 摩尔折射率: 109.8222 cm^3
• 极化性: 35.390156 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: 2.46
• LOG S: -3.62
• 极化表面积: 89.72 Å^2
• 可自由旋转的化学键: 4