5-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide

• ChemBase编号: 737564
• 分子式: C19H16N6O2
• 平均质量: 360.36934
• 单一同位素质量: 360.13347378
• SMILES: c1(n2c(nc(c1)c1ccccc1)ccn2)N1Cc2c(noc2CC1)C(=O)N
• Canonical SMILES: NC(=O)c1noc2c1CN(CC2)c1cc(nc2n1ncc2)c1ccccc1
• InChI: InChI=1S/C19H16N6O2/c20-19(26)18-13-11-24(9-7-15(13)27-23-18)17-10-14(12-4-2-1-3-5-12)22-16-6-8-21-25(16)17/h1-6,8,10H,7,9,11H2,(H2,20,26)
• InChIKey: ZWDHHTJAQVQGLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
• IUPAC传统名: 5-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
• 别名: 5-(5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.85332
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9400425
• LogD (pH = 7.4): 1.9400936
• Log P: 1.9400805
• 摩尔折射率: 110.2782 cm^3
• 极化性: 37.612206 Å^3
• 极化表面积: 102.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.53
• LOG S: -2.28
• 极化表面积: 102.55 Å^2
• 可自由旋转的化学键: 3