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

• ChemBase编号: 758899
• 分子式: C24H22N4O2
• 平均质量: 398.45708
• 单一同位素质量: 398.17427596
• SMILES: c1(C(=O)N2Cc3c(n[nH]c3CC2)c2ccc(cc2)c2ccccc2)nc(oc1C)C
• Canonical SMILES: Cc1oc(c(n1)C(=O)N1CCc2c(C1)c(n[nH]2)c1ccc(cc1)c1ccccc1)C
• InChI: InChI=1S/C24H22N4O2/c1-15-22(25-16(2)30-15)24(29)28-13-12-21-20(14-28)23(27-26-21)19-10-8-18(9-11-19)17-6-4-3-5-7-17/h3-11H,12-14H2,1-2H3,(H,26,27)
• InChIKey: IUDZHBJDUTUNLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-4-[3-(4-phenylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1,3-oxazole
• IUPAC传统名: 2,5-dimethyl-4-[3-(4-phenylphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1,3-oxazole
• 别名: 3-biphenyl-4-yl-5-[(2,5-dimethyl-1,3-oxazol-4-yl)carbonyl]-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): 3.3616598
• LogD (pH = 7.4): 3.361751
• Log P: 3.3617523
• 摩尔折射率: 116.3555 cm^3
• 极化性: 45.790325 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: 2.03
• LOG S: -3.83
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 3