4-(3-{3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl}phenyl)-1H-pyrazole

• ChemBase编号: 536442
• 分子式: C22H18N4O2
• 平均质量: 370.40392
• 单一同位素质量: 370.14297584
• SMILES: c12c(noc2CCN(C1)C(=O)c1cc(c2c[nH]nc2)ccc1)c1ccccc1
• Canonical SMILES: O=C(c1cccc(c1)c1c[nH]nc1)N1CCc2c(C1)c(no2)c1ccccc1
• InChI: InChI=1S/C22H18N4O2/c27-22(17-8-4-7-16(11-17)18-12-23-24-13-18)26-10-9-20-19(14-26)21(25-28-20)15-5-2-1-3-6-15/h1-8,11-13H,9-10,14H2,(H,23,24)
• InChIKey: RXUMCJJDFWIRKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl}phenyl)-1H-pyrazole
• IUPAC传统名: 4-(3-{3-phenyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl}phenyl)-1H-pyrazole
• 别名: 3-phenyl-5-[3-(1H-pyrazol-4-yl)benzoyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.075847
• LogD (pH = 7.4): 3.075929
• Log P: 3.0759299
• 摩尔折射率: 107.8697 cm^3
• 极化性: 42.26072 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.546958

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.47
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 3