N-{[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl}-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 662105
• 分子式: C16H11FN6O2
• 平均质量: 338.2959432
• 单一同位素质量: 338.09275184
• SMILES: n1c(nn2c1nccc2)C(=O)NCc1cc(no1)c1c(F)cccc1
• Canonical SMILES: O=C(c1nn2c(n1)nccc2)NCc1onc(c1)c1ccccc1F
• InChI: InChI=1S/C16H11FN6O2/c17-12-5-2-1-4-11(12)13-8-10(25-22-13)9-19-15(24)14-20-16-18-6-3-7-23(16)21-14/h1-8H,9H2,(H,19,24)
• InChIKey: JMHWMBVVISDRBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl}-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-{[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl}-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N-{[3-(2-fluorophenyl)isoxazol-5-yl]methyl}[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.478334
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.357392
• LogD (pH = 7.4): 2.357389
• Log P: 2.3573923
• 摩尔折射率: 98.1536 cm^3
• 极化性: 32.474644 Å^3
• 极化表面积: 98.21 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: 0.75
• LOG S: -2.31
• 极化表面积: 98.21 Å^2
• 可自由旋转的化学键: 4