3-[3-(4-phenylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1,2-oxazole

• ChemBase编号: 769180
• 分子式: C22H18N4O2
• 平均质量: 370.40392
• 单一同位素质量: 370.14297584
• SMILES: c12c(n[nH]c2CCN(C(=O)c2nocc2)C1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: O=C(c1nocc1)N1CCc2c(C1)c(n[nH]2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C22H18N4O2/c27-22(20-11-13-28-25-20)26-12-10-19-18(14-26)21(24-23-19)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-9,11,13H,10,12,14H2,(H,23,24)
• InChIKey: IFJWLLZJGNPXKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(4-phenylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1,2-oxazole
• IUPAC传统名: 3-[3-(4-phenylphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1,2-oxazole
• 别名: 3-biphenyl-4-yl-5-(isoxazol-3-ylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.064689
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4616878
• LogD (pH = 7.4): 3.461779
• Log P: 3.4617803
• 摩尔折射率: 107.4977 cm^3
• 极化性: 42.260735 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.47
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 3