1-[3-(4-phenylphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-3-(1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 672971
• 分子式: C24H22N4O2
• 平均质量: 398.45708
• 单一同位素质量: 398.17427596
• SMILES: c12c(noc1CCN(C2)C(=O)CCn1nccc1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)c1ccc(cc1)c1ccccc1)CCn1cccn1
• InChI: InChI=1S/C24H22N4O2/c29-23(12-16-28-14-4-13-25-28)27-15-11-22-21(17-27)24(26-30-22)20-9-7-19(8-10-20)18-5-2-1-3-6-18/h1-10,13-14H,11-12,15-17H2
• InChIKey: DCKIGFOLKPLPPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-phenylphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-3-(1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[3-(4-phenylphenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-3-(pyrazol-1-yl)propan-1-one
• 别名: 3-(4-biphenylyl)-5-[3-(1H-pyrazol-1-yl)propanoyl]-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: 0
• LogD (pH = 5.5): 3.256884
• LogD (pH = 7.4): 3.2570174
• Log P: 3.2570193
• 摩尔折射率: 126.6135 cm^3
• 极化性: 46.171524 Å^3
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.16
• LOG S: -5.23
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5