(1-{[3-(pyrazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-3-(thiophen-2-yl)-1H-pyrazol-4-yl)methanol

• ChemBase编号: 573811
• 分子式: C15H12N6O2S
• 平均质量: 340.35978
• 单一同位素质量: 340.07424465
• SMILES: c1(nc(Cn2nc(c(c2)CO)c2sccc2)on1)c1nccnc1
• Canonical SMILES: OCc1cn(nc1c1cccs1)Cc1onc(n1)c1cnccn1
• InChI: InChI=1S/C15H12N6O2S/c22-9-10-7-21(19-14(10)12-2-1-5-24-12)8-13-18-15(20-23-13)11-6-16-3-4-17-11/h1-7,22H,8-9H2
• InChIKey: QFILULHWERQJJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[3-(pyrazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-3-(thiophen-2-yl)-1H-pyrazol-4-yl)methanol
• IUPAC传统名: (1-{[3-(pyrazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-3-(thiophen-2-yl)pyrazol-4-yl)methanol
• 别名: [1-{[3-(2-pyrazinyl)-1,2,4-oxadiazol-5-yl]methyl}-3-(2-thienyl)-1H-pyrazol-4-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.883004
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2263632
• LogD (pH = 7.4): 1.226375
• Log P: 1.2263751
• 摩尔折射率: 108.7124 cm^3
• 极化性: 34.208378 Å^3
• 极化表面积: 102.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.84
• LOG S: -2.4
• 极化表面积: 102.75 Å^2
• 可自由旋转的化学键: 5