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

• ChemBase编号: 604061
• 分子式: C23H20N4O2
• 平均质量: 384.4305
• 单一同位素质量: 384.1586259
• SMILES: c12c(n[nH]c2CCN(C(=O)c2c(nco2)C)C1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: O=C(c1ocnc1C)N1CCc2c(C1)c(n[nH]2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C23H20N4O2/c1-15-22(29-14-24-15)23(28)27-12-11-20-19(13-27)21(26-25-20)18-9-7-17(8-10-18)16-5-3-2-4-6-16/h2-10,14H,11-13H2,1H3,(H,25,26)
• InChIKey: FLTZMKIAJFOZIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.064687
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7045546
• LogD (pH = 7.4): 2.7046459
• Log P: 2.7046473
• 摩尔折射率: 111.6061 cm^3
• 极化性: 44.02283 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: 3.28
• LOG S: -5.72
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 3