3-ethyl-4-[3-(4-phenylphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-1H-pyrazole

• ChemBase编号: 792741
• 分子式: C24H22N4O2
• 平均质量: 398.45708
• 单一同位素质量: 398.17427596
• SMILES: c12c(noc2CCN(C(=O)c2c(n[nH]c2)CC)C1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: CCc1n[nH]cc1C(=O)N1CCc2c(C1)c(no2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C24H22N4O2/c1-2-21-19(14-25-26-21)24(29)28-13-12-22-20(15-28)23(27-30-22)18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-11,14H,2,12-13,15H2,1H3,(H,25,26)
• InChIKey: KAPSNWQPNLUCGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 2.95
• LOG S: -4.62
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4

JChem

• LogD (pH = 5.5): 3.907678
• LogD (pH = 7.4): 3.9078
• Log P: 3.907836
• 摩尔折射率: 117.0881 cm^3
• 极化性: 45.871174 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 11.502434
• 质子受体: 3
• 质子供体: 1