6-{3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl}-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

• ChemBase编号: 354086
• 分子式: C18H14N6O3
• 平均质量: 362.34216
• 单一同位素质量: 362.11273834
• SMILES: n12c(=O)c(C(=O)N3Cc4c(noc4CC3)c3ccccc3)c[nH]c1ncn2
• Canonical SMILES: O=C(c1c[nH]c2n(c1=O)ncn2)N1CCc2c(C1)c(no2)c1ccccc1
• InChI: InChI=1S/C18H14N6O3/c25-16(12-8-19-18-20-10-21-24(18)17(12)26)23-7-6-14-13(9-23)15(22-27-14)11-4-2-1-3-5-11/h1-5,8,10H,6-7,9H2,(H,19,20,21)
• InChIKey: YEAYSLUNPAESBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl}-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• IUPAC传统名: 6-{3-phenyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl}-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• 别名: 6-[(3-phenyl-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl)carbonyl][1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

JChem

• Acid pKa: 9.942541
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0949202
• LogD (pH = 7.4): 1.0937594
• Log P: 1.0949409
• 摩尔折射率: 98.0272 cm^3
• 极化性: 36.40782 Å^3
• 极化表面积: 106.15 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.14
• LOG S: -3.03
• 极化表面积: 109.39 Å^2
• 可自由旋转的化学键: 2